PubChemLite - Chembl212806 (C21H19ClN6O4S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H19ClN6O4S2/c1-12-26-27-21(28(12)18-9-14(32-2)8-13-4-3-7-24-20(13)18)33-11-19(29)25-17-6-5-15(10-16(17)22)34(23,30)31/h3-10H,11H2,1-2H3,(H,25,29)(H2,23,30,31)

InChIKey

DNQAVKBLXLWBRB-UHFFFAOYSA-N

Compound name

N-(2-chloro-4-sulfamoylphenyl)-2-[[4-(6-methoxyquinolin-8-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]+	519.06703	216.3
[M+Na]+	541.04897	227.2
[M-H]-	517.05247	222.8
[M+NH4]+	536.09357	221.2
[M+K]+	557.02291	219.0
[M+H-H2O]+	501.05701	208.3
[M+HCOO]-	563.05795	221.8
[M+CH3COO]-	577.07360	223.8
[M+Na-2H]-	539.03442	218.5
[M]+	518.05920	225.5
[M]-	518.06030	225.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.06703

216.3

[M+Na]+

541.04897

227.2

[M-H]-

517.05247

222.8

[M+NH4]+

536.09357

221.2

[M+K]+

557.02291

219.0

[M+H-H2O]+

501.05701

208.3

[M+HCOO]-

563.05795

221.8

[M+CH3COO]-

577.07360

223.8

[M+Na-2H]-

539.03442

218.5

[M]+

518.05920

225.5

[M]-

518.06030

225.5

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

Chembl212806

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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