PubChemLite - Chembl209898 (C23H22ClN5O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C2=CC=CC=C12)N3C(=NN=C3SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl)C)C

InChI

InChI=1S/C23H22ClN5O3S2/c1-13-10-14(2)22(18-7-5-4-6-17(13)18)29-15(3)27-28-23(29)33-12-21(30)26-20-9-8-16(11-19(20)24)34(25,31)32/h4-11H,12H2,1-3H3,(H,26,30)(H2,25,31,32)

InChIKey

JVVHWKIIOSXHOM-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(2,4-dimethylnaphthalen-1-yl)-5-methyl-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]+	516.09255	220.3
[M+Na]+	538.07449	231.5
[M-H]-	514.07799	228.0
[M+NH4]+	533.11909	227.0
[M+K]+	554.04843	222.4
[M+H-H2O]+	498.08253	212.6
[M+HCOO]-	560.08347	226.1
[M+CH3COO]-	574.09912	228.0
[M+Na-2H]-	536.05994	220.3
[M]+	515.08472	229.0
[M]-	515.08582	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

516.09255

220.3

[M+Na]+

538.07449

231.5

[M-H]-

514.07799

228.0

[M+NH4]+

533.11909

227.0

[M+K]+

554.04843

222.4

[M+H-H2O]+

498.08253

212.6

[M+HCOO]-

560.08347

226.1

[M+CH3COO]-

574.09912

228.0

[M+Na-2H]-

536.05994

220.3

[M]+

515.08472

229.0

[M]-

515.08582

229.0

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

Chembl209898

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe