PubChemLite - Vercirnon (C22H21ClN2O4S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)Cl)C(=O)C3=CC=[N+](C=C3)[O-]

InChI

InChI=1S/C22H21ClN2O4S/c1-22(2,3)16-4-7-18(8-5-16)30(28,29)24-20-9-6-17(23)14-19(20)21(26)15-10-12-25(27)13-11-15/h4-14,24H,1-3H3

InChIKey

JRWROCIMSDXGOZ-UHFFFAOYSA-N

Compound name

4-tert-butyl-N-[4-chloro-2-(1-oxidopyridin-1-ium-4-carbonyl)phenyl]benzenesulfonamide

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]+	445.09834	203.0
[M+Na]+	467.08028	209.2
[M-H]-	443.08378	210.3
[M+NH4]+	462.12488	210.3
[M+K]+	483.05422	197.8
[M+H-H2O]+	427.08832	198.8
[M+HCOO]-	489.08926	211.9
[M+CH3COO]-	503.10491	217.7
[M+Na-2H]-	465.06573	207.9
[M]+	444.09051	205.0
[M]-	444.09161	205.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.09834

203.0

[M+Na]+

467.08028

209.2

[M-H]-

443.08378

210.3

[M+NH4]+

462.12488

210.3

[M+K]+

483.05422

197.8

[M+H-H2O]+

427.08832

198.8

[M+HCOO]-

489.08926

211.9

[M+CH3COO]-

503.10491

217.7

[M+Na-2H]-

465.06573

207.9

[M]+

444.09051

205.0

[M]-

444.09161

205.0

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

Vercirnon

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe