PubChemLite - Schembl4603255 (C24H22BrN3O4S)

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)Br)C)C

InChI

InChI=1S/C24H22BrN3O4S/c1-14-10-17(13-26)4-8-22(14)32-23-9-5-18(15(2)16(23)3)11-24(29)28-21-7-6-19(12-20(21)25)33(27,30)31/h4-10,12H,11H2,1-3H3,(H,28,29)(H2,27,30,31)

InChIKey

FOXZGPUWTUCSNW-UHFFFAOYSA-N

Compound name

N-(2-bromo-4-sulfamoylphenyl)-2-[4-(4-cyano-2-methylphenoxy)-2,3-dimethylphenyl]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]+	528.05873	219.0
[M+Na]+	550.04067	230.7
[M-H]-	526.04417	227.3
[M+NH4]+	545.08527	227.1
[M+K]+	566.01461	216.6
[M+H-H2O]+	510.04871	208.5
[M+HCOO]-	572.04965	231.9
[M+CH3COO]-	586.06530	248.9
[M+Na-2H]-	548.02612	217.5
[M]+	527.05090	233.5
[M]-	527.05200	233.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.05873

219.0

[M+Na]+

550.04067

230.7

[M-H]-

526.04417

227.3

[M+NH4]+

545.08527

227.1

[M+K]+

566.01461

216.6

[M+H-H2O]+

510.04871

208.5

[M+HCOO]-

572.04965

231.9

[M+CH3COO]-

586.06530

248.9

[M+Na-2H]-

548.02612

217.5

[M]+

527.05090

233.5

[M]-

527.05200

233.5

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

Schembl4603255

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe