PubChemLite - Chembl128508 (C19H19Cl2N5O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H19Cl2N5O3S2/c1-2-3-8-26-11-22-24-19(26)25-31(28,29)17-9-14(15(21)10-16(17)30)18(27)23-13-6-4-12(20)5-7-13/h4-7,9-11,30H,2-3,8H2,1H3,(H,23,27)(H,24,25)

InChIKey

QCIWKCRHSXGAJL-UHFFFAOYSA-N

Compound name

5-[(4-butyl-1,2,4-triazol-3-yl)sulfamoyl]-2-chloro-N-(4-chlorophenyl)-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]+	500.03792	210.4
[M+Na]+	522.01986	219.6
[M-H]-	498.02336	216.9
[M+NH4]+	517.06446	217.3
[M+K]+	537.99380	211.1
[M+H-H2O]+	482.02790	202.9
[M+HCOO]-	544.02884	212.1
[M+CH3COO]-	558.04449	235.6
[M+Na-2H]-	520.00531	209.4
[M]+	499.03009	218.3
[M]-	499.03119	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

500.03792

210.4

[M+Na]+

522.01986

219.6

[M-H]-

498.02336

216.9

[M+NH4]+

517.06446

217.3

[M+K]+

537.99380

211.1

[M+H-H2O]+

482.02790

202.9

[M+HCOO]-

544.02884

212.1

[M+CH3COO]-

558.04449

235.6

[M+Na-2H]-

520.00531

209.4

[M]+

499.03009

218.3

[M]-

499.03119

218.3

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

Chembl128508

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe