PubChemLite - Chembl130135 (C20H22ClN5O3S2)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C=NN=C1NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)NC3=CC=C(C=C3)C)Cl)S

InChI

InChI=1S/C20H22ClN5O3S2/c1-4-13(3)26-11-22-24-20(26)25-31(28,29)18-9-15(16(21)10-17(18)30)19(27)23-14-7-5-12(2)6-8-14/h5-11,13,30H,4H2,1-3H3,(H,23,27)(H,24,25)

InChIKey

YYJBBMRMJUFDGE-UHFFFAOYSA-N

Compound name

5-[(4-butan-2-yl-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]+	480.09255	209.2
[M+Na]+	502.07449	217.6
[M-H]-	478.07799	216.0
[M+NH4]+	497.11909	216.1
[M+K]+	518.04843	209.9
[M+H-H2O]+	462.08253	201.2
[M+HCOO]-	524.08347	214.4
[M+CH3COO]-	538.09912	235.8
[M+Na-2H]-	500.05994	207.6
[M]+	479.08472	216.0
[M]-	479.08582	216.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.09255

209.2

[M+Na]+

502.07449

217.6

[M-H]-

478.07799

216.0

[M+NH4]+

497.11909

216.1

[M+K]+

518.04843

209.9

[M+H-H2O]+

462.08253

201.2

[M+HCOO]-

524.08347

214.4

[M+CH3COO]-

538.09912

235.8

[M+Na-2H]-

500.05994

207.6

[M]+

479.08472

216.0

[M]-

479.08582

216.0

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

Chembl130135

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe