PubChemLite - Chembl128376 (C22H18ClN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)N2C=NN=C2NS(=O)(=O)C3=C(C=C(C(=C3)C(=O)NC4=CC=CC=C4)Cl)S

InChI

InChI=1S/C22H18ClN5O3S2/c1-14-7-9-16(10-8-14)28-13-24-26-22(28)27-33(30,31)20-11-17(18(23)12-19(20)32)21(29)25-15-5-3-2-4-6-15/h2-13,32H,1H3,(H,25,29)(H,26,27)

InChIKey

PUVATWBAZBFXQP-UHFFFAOYSA-N

Compound name

2-chloro-5-[[4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfamoyl]-N-phenyl-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]+	500.06124	213.6
[M+Na]+	522.04318	223.2
[M-H]-	498.04668	223.5
[M+NH4]+	517.08778	219.4
[M+K]+	538.01712	214.3
[M+H-H2O]+	482.05122	204.7
[M+HCOO]-	544.05216	220.8
[M+CH3COO]-	558.06781	221.4
[M+Na-2H]-	520.02863	214.5
[M]+	499.05341	219.3
[M]-	499.05451	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.06124

213.6

[M+Na]+

522.04318

223.2

[M-H]-

498.04668

223.5

[M+NH4]+

517.08778

219.4

[M+K]+

538.01712

214.3

[M+H-H2O]+

482.05122

204.7

[M+HCOO]-

544.05216

220.8

[M+CH3COO]-

558.06781

221.4

[M+Na-2H]-

520.02863

214.5

[M]+

499.05341

219.3

[M]-

499.05451

219.3

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

Chembl128376

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe