Clopidogrel (C16H16ClNO2S)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H](C1=CC=CC=C1Cl)N2CCC3=C(C2)C=CS3

InChI

InChI=1S/C16H16ClNO2S/c1-20-16(19)15(12-4-2-3-5-13(12)17)18-8-6-14-11(10-18)7-9-21-14/h2-5,7,9,15H,6,8,10H2,1H3/t15-/m0/s1

InChIKey

GKTWGGQPFAXNFI-HNNXBMFYSA-N

Compound name

methyl (2S)-2-(2-chlorophenyl)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	322.066296	172.2
[M+Na]+	344.048238	179.9
[M-H]-	320.051744	178.4
[M+NH4]+	339.092843	189.4
[M+K]+	360.022178	174.8
[M+H-H2O]+	304.056280	165.9
[M+HCOO]-	366.057221	181.5
[M+CH3COO]-	380.072871	183.1
[M+Na-2H]-	342.033686	171.1
[M]+	321.05847142	175.7
[M]-	321.05956858	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

322.066296

172.2

[M+Na]+

344.048238

179.9

[M-H]-

320.051744

178.4

[M+NH4]+

339.092843

189.4

[M+K]+

360.022178

174.8

[M+H-H2O]+

304.056280

165.9

[M+HCOO]-

366.057221

181.5

[M+CH3COO]-

380.072871

183.1

[M+Na-2H]-

342.033686

171.1

[M]+

321.05847142

175.7

[M]-

321.05956858

175.7

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Clopidogrel

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe