PubChemLite - Chembl213900 (C20H16BrClN6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(N1C2=C3C(=CC(=C2)Br)C=CC=N3)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl

InChI

InChI=1S/C20H16BrClN6O3S2/c1-11-26-27-20(28(11)17-8-13(21)7-12-3-2-6-24-19(12)17)32-10-18(29)25-16-5-4-14(9-15(16)22)33(23,30)31/h2-9H,10H2,1H3,(H,25,29)(H2,23,30,31)

InChIKey

VHIJGLFFKKMFCC-UHFFFAOYSA-N

Compound name

2-[[4-(6-bromoquinolin-8-yl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-chloro-4-sulfamoylphenyl)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]+	566.96698	196.5
[M+Na]+	588.94892	211.0
[M-H]-	564.95242	205.7
[M+NH4]+	583.99352	204.4
[M+K]+	604.92286	195.2
[M+H-H2O]+	548.95696	195.9
[M+HCOO]-	610.95790	201.4
[M+CH3COO]-	624.97355	207.1
[M+Na-2H]-	586.93437	201.9
[M]+	565.95915	222.0
[M]-	565.96025	222.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

566.96698

196.5

[M+Na]+

588.94892

211.0

[M-H]-

564.95242

205.7

[M+NH4]+

583.99352

204.4

[M+K]+

604.92286

195.2

[M+H-H2O]+

548.95696

195.9

[M+HCOO]-

610.95790

201.4

[M+CH3COO]-

624.97355

207.1

[M+Na-2H]-

586.93437

201.9

[M]+

565.95915

222.0

[M]-

565.96025

222.0

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

Chembl213900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe