PubChemLite - Chembl213794 (C23H23ClN6O3S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H23ClN6O3S2/c1-12-9-13(2)22(21-17(12)7-5-14(3)26-21)30-15(4)28-29-23(30)34-11-20(31)27-19-8-6-16(10-18(19)24)35(25,32)33/h5-10H,11H2,1-4H3,(H,27,31)(H2,25,32,33)

InChIKey

NYNSMDZZOAVCHP-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[5-methyl-4-(2,5,7-trimethylquinolin-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]+	531.10338	224.4
[M+Na]+	553.08532	236.2
[M-H]-	529.08882	231.2
[M+NH4]+	548.12992	229.4
[M+K]+	569.05926	226.9
[M+H-H2O]+	513.09336	216.5
[M+HCOO]-	575.09430	228.8
[M+CH3COO]-	589.10995	231.6
[M+Na-2H]-	551.07077	223.7
[M]+	530.09555	233.7
[M]-	530.09665	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.10338

224.4

[M+Na]+

553.08532

236.2

[M-H]-

529.08882

231.2

[M+NH4]+

548.12992

229.4

[M+K]+

569.05926

226.9

[M+H-H2O]+

513.09336

216.5

[M+HCOO]-

575.09430

228.8

[M+CH3COO]-

589.10995

231.6

[M+Na-2H]-

551.07077

223.7

[M]+

530.09555

233.7

[M]-

530.09665

233.7

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

Chembl213794

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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