PubChemLite - 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]+	322.06630	172.2
[M+Na]+	344.04824	179.9
[M-H]-	320.05174	178.4
[M+NH4]+	339.09284	189.4
[M+K]+	360.02218	174.8
[M+H-H2O]+	304.05628	165.9
[M+HCOO]-	366.05722	181.5
[M+CH3COO]-	380.07287	183.1
[M+Na-2H]-	342.03369	171.1
[M]+	321.05847	175.7
[M]-	321.05957	175.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

322.06630

172.2

[M+Na]+

344.04824

179.9

[M-H]-

320.05174

178.4

[M+NH4]+

339.09284

189.4

[M+K]+

360.02218

174.8

[M+H-H2O]+

304.05628

165.9

[M+HCOO]-

366.05722

181.5

[M+CH3COO]-

380.07287

183.1

[M+Na-2H]-

342.03369

171.1

[M]+

321.05847

175.7

[M]-

321.05957

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

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