CID 9861403

Clopidogrel carboxylic acid

Structural Information

Molecular Formula
C15H14ClNO2S
SMILES
C1CN(CC2=C1SC=C2)[C@@H](C3=CC=CC=C3Cl)C(=O)O
InChI
InChI=1S/C15H14ClNO2S/c16-12-4-2-1-3-11(12)14(15(18)19)17-7-5-13-10(9-17)6-8-20-13/h1-4,6,8,14H,5,7,9H2,(H,18,19)/t14-/m0/s1
InChIKey
DCASRSISIKYPDD-AWEZNQCLSA-N
Compound name
(2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

172
References

31362
Patents

307.04337 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.05065 167.1
[M+Na]+ 330.03259 174.7
[M-H]- 306.03609 172.0
[M+NH4]+ 325.07719 184.1
[M+K]+ 346.00653 169.0
[M+H-H2O]+ 290.04063 161.4
[M+HCOO]- 352.04157 175.2
[M+CH3COO]- 366.05722 177.7
[M+Na-2H]- 328.01804 166.2
[M]+ 307.04282 168.5
[M]- 307.04392 168.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe