PubChemLite - Schembl8938472 (C23H20ClN3O5S2)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC=CC(=C1)CNC(=O)C2=C(C3=C(N2)C=CC(=C3)Cl)S(=O)(=O)C4=CC=CC=C4

InChI

InChI=1S/C23H20ClN3O5S2/c1-33(29,30)27-17-7-5-6-15(12-17)14-25-23(28)21-22(19-13-16(24)10-11-20(19)26-21)34(31,32)18-8-3-2-4-9-18/h2-13,26-27H,14H2,1H3,(H,25,28)

InChIKey

WMKPWCGVLMBJPL-UHFFFAOYSA-N

Compound name

3-(benzenesulfonyl)-5-chloro-N-[[3-(methanesulfonamido)phenyl]methyl]-1H-indole-2-carboxamide

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]+	518.06058	218.5
[M+Na]+	540.04252	226.8
[M-H]-	516.04602	226.9
[M+NH4]+	535.08712	226.1
[M+K]+	556.01646	218.8
[M+H-H2O]+	500.05056	211.9
[M+HCOO]-	562.05150	225.3
[M+CH3COO]-	576.06715	236.3
[M+Na-2H]-	538.02797	223.4
[M]+	517.05275	225.3
[M]-	517.05385	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

518.06058

218.5

[M+Na]+

540.04252

226.8

[M-H]-

516.04602

226.9

[M+NH4]+

535.08712

226.1

[M+K]+

556.01646

218.8

[M+H-H2O]+

500.05056

211.9

[M+HCOO]-

562.05150

225.3

[M+CH3COO]-

576.06715

236.3

[M+Na-2H]-

538.02797

223.4

[M]+

517.05275

225.3

[M]-

517.05385

225.3

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

Schembl8938472

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe