PubChemLite - Chembl438252 (C21H19ClN6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NC2=C(C=CC=C2N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C)C=C1

InChI

InChI=1S/C21H19ClN6O3S2/c1-12-6-7-14-4-3-5-18(20(14)24-12)28-13(2)26-27-21(28)32-11-19(29)25-17-9-8-15(10-16(17)22)33(23,30)31/h3-10H,11H2,1-2H3,(H,25,29)(H2,23,30,31)

InChIKey

DSGBZNXYHOTNGR-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[5-methyl-4-(2-methylquinolin-8-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

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]+	503.07213	214.3
[M+Na]+	525.05407	225.8
[M-H]-	501.05757	220.8
[M+NH4]+	520.09867	220.0
[M+K]+	541.02801	216.7
[M+H-H2O]+	485.06211	206.4
[M+HCOO]-	547.06305	219.6
[M+CH3COO]-	561.07870	222.0
[M+Na-2H]-	523.03952	215.9
[M]+	502.06430	222.2
[M]-	502.06540	222.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

503.07213

214.3

[M+Na]+

525.05407

225.8

[M-H]-

501.05757

220.8

[M+NH4]+

520.09867

220.0

[M+K]+

541.02801

216.7

[M+H-H2O]+

485.06211

206.4

[M+HCOO]-

547.06305

219.6

[M+CH3COO]-

561.07870

222.0

[M+Na-2H]-

523.03952

215.9

[M]+

502.06430

222.2

[M]-

502.06540

222.2

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

Chembl438252

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe