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
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 |