PubChemLite - Schembl4603342 (C23H20BrN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)C#N)OC2=C(C=C(C=C2)CC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)C)Br

InChI

InChI=1S/C23H20BrN3O4S/c1-14-10-18(32(26,29)30)5-6-20(14)27-23(28)12-16-3-8-22(19(24)11-16)31-21-7-4-17(13-25)9-15(21)2/h3-11H,12H2,1-2H3,(H,27,28)(H2,26,29,30)

InChIKey

BAOBNPJPGIWAFF-UHFFFAOYSA-N

Compound name

2-[3-bromo-4-(4-cyano-2-methylphenoxy)phenyl]-N-(2-methyl-4-sulfamoylphenyl)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]+	514.04305	215.4
[M+Na]+	536.02499	226.9
[M-H]-	512.02849	223.5
[M+NH4]+	531.06959	223.8
[M+K]+	551.99893	212.8
[M+H-H2O]+	496.03303	204.9
[M+HCOO]-	558.03397	228.7
[M+CH3COO]-	572.04962	245.4
[M+Na-2H]-	534.01044	214.9
[M]+	513.03522	229.3
[M]-	513.03632	229.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.04305

215.4

[M+Na]+

536.02499

226.9

[M-H]-

512.02849

223.5

[M+NH4]+

531.06959

223.8

[M+K]+

551.99893

212.8

[M+H-H2O]+

496.03303

204.9

[M+HCOO]-

558.03397

228.7

[M+CH3COO]-

572.04962

245.4

[M+Na-2H]-

534.01044

214.9

[M]+

513.03522

229.3

[M]-

513.03632

229.3

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

Schembl4603342

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe