13179269
  CDK     0928211108

 13 12  0  0  0  0  0  0  0  0999 V2000
    4.2060    0.3721    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4991    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    1.8010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6665    1.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4915   -0.0404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.9760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.5635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0 
  2 10  1  0  0  0  0 
  3 10  1  0  0  0  0 
  4  8  1  0  0  0  0 
  4 12  1  0  0  0  0 
  5  8  1  0  0  0  0 
  6 11  1  0  0  0  0 
  6 13  1  0  0  0  0 
  7 11  2  0  0  0  0 
  8  9  1  0  0  0  0 
  8 10  1  0  0  0  0 
  9 11  1  0  0  0  0 
M  END
> <ID>
CHEBI:180614

> <NAME>
Methyl 4,4,4-trifluoro-3-hydroxy-3-methoxybutanoate

> <STAR>
2

> <IUPAC_NAME>
methyl 4,4,4-triluoro-3-hydroxy-3-methoxybutanoate

> <FORMULA>
C6H9F3O4

> <MASS>
202.129

> <MONOISOTOPIC_MASS>
202.04529

> <CHARGE>
0

> <SMILES>
FC(F)(F)C(OC)(O)CC(OC)=O

> <INCHI>
InChI=1S/C6H9F3O4/c1-12-4(10)3-5(11,13-2)6(7,8)9/h11H,3H2,1-2H3

> <INCHIKEY>
NGBTWDCVWGOJHQ-UHFFFAOYSA-N

$$$$