PubChemLite - Nsc696904 (C22H18ClN5O4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)NC(=O)C2=CC(=C(C=C2Cl)S)S(=O)(=O)NC3=NNC(=O)N3C4=CC=CC=C4

InChI

InChI=1S/C22H18ClN5O4S2/c1-13-7-9-14(10-8-13)24-20(29)16-11-19(18(33)12-17(16)23)34(31,32)27-21-25-26-22(30)28(21)15-5-3-2-4-6-15/h2-12,33H,1H3,(H,24,29)(H,25,27)(H,26,30)

InChIKey

GNCMCPFARICNLV-UHFFFAOYSA-N

Compound name

2-chloro-N-(4-methylphenyl)-5-[(5-oxo-4-phenyl-1H-1,2,4-triazol-3-yl)sulfamoyl]-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]+	516.05618	216.3
[M+Na]+	538.03812	225.8
[M-H]-	514.04162	225.2
[M+NH4]+	533.08272	220.7
[M+K]+	554.01206	216.5
[M+H-H2O]+	498.04616	208.0
[M+HCOO]-	560.04710	222.3
[M+CH3COO]-	574.06275	223.5
[M+Na-2H]-	536.02357	216.8
[M]+	515.04835	221.3
[M]-	515.04945	221.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.05618

216.3

[M+Na]+

538.03812

225.8

[M-H]-

514.04162

225.2

[M+NH4]+

533.08272

220.7

[M+K]+

554.01206

216.5

[M+H-H2O]+

498.04616

208.0

[M+HCOO]-

560.04710

222.3

[M+CH3COO]-

574.06275

223.5

[M+Na-2H]-

536.02357

216.8

[M]+

515.04835

221.3

[M]-

515.04945

221.3

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

Nsc696904

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe