PubChemLite - Chembl385586 (C23H23ClN6O3S2)

Structural Information

Molecular Formula

SMILES

CC1=NN=C(N1C2=CC=C(C3=CC=CC=C32)N(C)C)SCC(=O)NC4=C(C=C(C=C4)S(=O)(=O)N)Cl

InChI

InChI=1S/C23H23ClN6O3S2/c1-14-27-28-23(30(14)21-11-10-20(29(2)3)16-6-4-5-7-17(16)21)34-13-22(31)26-19-9-8-15(12-18(19)24)35(25,32)33/h4-12H,13H2,1-3H3,(H,26,31)(H2,25,32,33)

InChIKey

GSJOXNXVCLTACS-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-[4-(dimethylamino)naphthalen-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]+	531.10338	221.8
[M+Na]+	553.08532	231.2
[M-H]-	529.08882	230.4
[M+NH4]+	548.12992	227.8
[M+K]+	569.05926	223.6
[M+H-H2O]+	513.09336	213.5
[M+HCOO]-	575.09430	228.9
[M+CH3COO]-	589.10995	229.2
[M+Na-2H]-	551.07077	223.4
[M]+	530.09555	230.7
[M]-	530.09665	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.10338

221.8

[M+Na]+

553.08532

231.2

[M-H]-

529.08882

230.4

[M+NH4]+

548.12992

227.8

[M+K]+

569.05926

223.6

[M+H-H2O]+

513.09336

213.5

[M+HCOO]-

575.09430

228.9

[M+CH3COO]-

589.10995

229.2

[M+Na-2H]-

551.07077

223.4

[M]+

530.09555

230.7

[M]-

530.09665

230.7

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

Chembl385586

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe