CID 56848893

Clopidogrel thiolactone

Structural Information

Molecular Formula
C16H16ClNO3S
SMILES
COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3C(=CC(=O)S3)C2
InChI
InChI=1S/C16H16ClNO3S/c1-21-16(20)15(11-4-2-3-5-12(11)17)18-7-6-13-10(9-18)8-14(19)22-13/h2-5,8,13,15H,6-7,9H2,1H3/t13?,15-/m0/s1
InChIKey
JBSAZVIMJUOBNB-WUJWULDRSA-N
Compound name
methyl (2S)-2-(2-chlorophenyl)-2-(2-oxo-4,6,7,7a-tetrahydrothieno[3,2-c]pyridin-5-yl)acetate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

24
References

80
Patents

337.05396 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.06124 175.6
[M+Na]+ 360.04318 183.0
[M-H]- 336.04668 181.7
[M+NH4]+ 355.08778 192.1
[M+K]+ 376.01712 178.2
[M+H-H2O]+ 320.05122 169.6
[M+HCOO]- 382.05216 183.8
[M+CH3COO]- 396.06781 205.5
[M+Na-2H]- 358.02863 173.1
[M]+ 337.05341 178.7
[M]- 337.05451 178.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.