PubChemLite - 578001-81-7 (C24H19ClN4O4S)

Structural Information

Molecular Formula

SMILES

COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC(=O)NC4=CC=C(C=C4)C(=O)O

InChI

InChI=1S/C24H19ClN4O4S/c1-33-20-12-4-15(5-13-20)22-27-28-24(29(22)19-10-6-17(25)7-11-19)34-14-21(30)26-18-8-2-16(3-9-18)23(31)32/h2-13H,14H2,1H3,(H,26,30)(H,31,32)

InChIKey

QVGANIUHCQZWEG-UHFFFAOYSA-N

Compound name

4-[[2-[[4-(4-chlorophenyl)-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid

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]+	495.08882	212.5
[M+Na]+	517.07076	220.3
[M-H]-	493.07426	221.2
[M+NH4]+	512.11536	217.3
[M+K]+	533.04470	212.8
[M+H-H2O]+	477.07880	202.1
[M+HCOO]-	539.07974	222.2
[M+CH3COO]-	553.09539	220.0
[M+Na-2H]-	515.05621	210.3
[M]+	494.08099	219.1
[M]-	494.08209	219.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

495.08882

212.5

[M+Na]+

517.07076

220.3

[M-H]-

493.07426

221.2

[M+NH4]+

512.11536

217.3

[M+K]+

533.04470

212.8

[M+H-H2O]+

477.07880

202.1

[M+HCOO]-

539.07974

222.2

[M+CH3COO]-

553.09539

220.0

[M+Na-2H]-

515.05621

210.3

[M]+

494.08099

219.1

[M]-

494.08209

219.1

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

578001-81-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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