Marvin  04041217352D          

 19 19  0  0  0  0            999 V2000
   11.0501  -11.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7646  -11.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0501  -12.7783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4791  -11.1283    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0501  -13.6033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3357  -11.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6212  -11.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9067  -11.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777  -13.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633  -12.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7633  -11.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4777  -11.5407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1922  -11.9532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1922  -12.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488  -13.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6212  -12.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3343  -12.7782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0488  -14.0158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3377  -13.5977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  6  1  2  0  0  0  0
  4  2  3  0  0  0  0
  5  3  3  0  0  0  0
  7  6  1  0  0  0  0
  8  7  2  0  0  0  0
 16  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  2  0  0  0  0
 15 10  1  0  0  0  0
 12 11  1  0  0  0  0
 13 12  2  0  0  0  0
 14 13  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <ID>
CHEBI:64343

> <NAME>
trans-2-[3-(4-tert-butylphenyl)-2-methyl-2-propenylidene]malononitrile

> <DEFINITION>
A dinitrile that is tert-butylbenzene in which the hydrogen at the para- position is substituted by a 4,4-dicyano-2-methylbuta-1,3-dien-1-yl group (the trans isomer). It is used as a matrix in matrix-assisted laser desorption/ionization (MALDI) mass spectrometry.

> <STAR>
3

> <SYNONYM>
trans-2-[3-(4-t-butylphenyl)-2-methyl-2-propenylidene]malononitrile; DCTB; (2E)-2-[3-(4-tert-butylphenyl)-2-methylprop-2-en-1-ylidene]malononitrile

> <IUPAC_NAME>
[(2E)-3-(4-tert-butylphenyl)-2-methylprop-2-en-1-ylidene]propanedinitrile

> <FORMULA>
C17H18N2

> <MASS>
250.33820

> <MONOISOTOPIC_MASS>
250.14700

> <CHARGE>
0

> <SMILES>
C\C(C=C(C#N)C#N)=C/c1ccc(cc1)C(C)(C)C

> <INCHI>
InChI=1S/C17H18N2/c1-13(10-15(11-18)12-19)9-14-5-7-16(8-6-14)17(2,3)4/h5-10H,1-4H3/b13-9+

> <INCHIKEY>
OIASAVWSBWJWBR-UKTHLTGXSA-N

> <REAXYS_REGISTRY_NUMBER>
8913051

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