PubChemLite - Chembl130134 (C23H20ClN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2Cl)S)S(=O)(=O)NC3=NN=CN3CC4=CC=CC=C4

InChI

InChI=1S/C23H20ClN5O3S2/c1-15-7-9-17(10-8-15)26-22(30)18-11-21(20(33)12-19(18)24)34(31,32)28-23-27-25-14-29(23)13-16-5-3-2-4-6-16/h2-12,14,33H,13H2,1H3,(H,26,30)(H,27,28)

InChIKey

UXSFOGVDRFWPSF-UHFFFAOYSA-N

Compound name

5-[(4-benzyl-1,2,4-triazol-3-yl)sulfamoyl]-2-chloro-N-(4-methylphenyl)-4-sulfanylbenzamide

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]+	514.07688	217.3
[M+Na]+	536.05882	226.4
[M-H]-	512.06232	227.0
[M+NH4]+	531.10342	222.5
[M+K]+	552.03276	217.4
[M+H-H2O]+	496.06686	208.3
[M+HCOO]-	558.06780	224.2
[M+CH3COO]-	572.08345	224.7
[M+Na-2H]-	534.04427	217.9
[M]+	513.06905	223.3
[M]-	513.07015	223.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.07688

217.3

[M+Na]+

536.05882

226.4

[M-H]-

512.06232

227.0

[M+NH4]+

531.10342

222.5

[M+K]+

552.03276

217.4

[M+H-H2O]+

496.06686

208.3

[M+HCOO]-

558.06780

224.2

[M+CH3COO]-

572.08345

224.7

[M+Na-2H]-

534.04427

217.9

[M]+

513.06905

223.3

[M]-

513.07015

223.3

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

Chembl130134

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe