PubChemLite - Chembl132328 (C20H22ClN5O3S2)

Structural Information

Molecular Formula

SMILES

CCCCN1C=NN=C1NS(=O)(=O)C2=C(C=C(C(=C2)C(=O)NC3=CC=C(C=C3)C)Cl)S

InChI

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

InChIKey

PQRSEIBCHGAOTQ-UHFFFAOYSA-N

Compound name

5-[(4-butyl-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	210.1
[M+Na]+	502.07449	218.9
[M-H]-	478.07799	216.8
[M+NH4]+	497.11909	217.1
[M+K]+	518.04843	210.5
[M+H-H2O]+	462.08253	201.8
[M+HCOO]-	524.08347	216.4
[M+CH3COO]-	538.09912	235.0
[M+Na-2H]-	500.05994	209.2
[M]+	479.08472	217.3
[M]-	479.08582	217.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.09255

210.1

[M+Na]+

502.07449

218.9

[M-H]-

478.07799

216.8

[M+NH4]+

497.11909

217.1

[M+K]+

518.04843

210.5

[M+H-H2O]+

462.08253

201.8

[M+HCOO]-

524.08347

216.4

[M+CH3COO]-

538.09912

235.0

[M+Na-2H]-

500.05994

209.2

[M]+

479.08472

217.3

[M]-

479.08582

217.3

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

Chembl132328

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe