PubChemLite - Schembl4603801 (C23H20BrN3O5S)

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)OC

InChI

InChI=1S/C23H20BrN3O5S/c1-14-9-16(13-25)4-7-20(14)32-21-8-3-15(10-22(21)31-2)11-23(28)27-19-6-5-17(12-18(19)24)33(26,29)30/h3-10,12H,11H2,1-2H3,(H,27,28)(H2,26,29,30)

InChIKey

MKGXUXVRCCYTJB-UHFFFAOYSA-N

Compound name

N-(2-bromo-4-sulfamoylphenyl)-2-[4-(4-cyano-2-methylphenoxy)-3-methoxyphenyl]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]+	530.03798	217.0
[M+Na]+	552.01992	228.0
[M-H]-	528.02342	225.0
[M+NH4]+	547.06452	224.6
[M+K]+	567.99386	214.7
[M+H-H2O]+	512.02796	206.2
[M+HCOO]-	574.02890	230.3
[M+CH3COO]-	588.04455	247.3
[M+Na-2H]-	550.00537	216.8
[M]+	529.03015	231.9
[M]-	529.03125	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.03798

217.0

[M+Na]+

552.01992

228.0

[M-H]-

528.02342

225.0

[M+NH4]+

547.06452

224.6

[M+K]+

567.99386

214.7

[M+H-H2O]+

512.02796

206.2

[M+HCOO]-

574.02890

230.3

[M+CH3COO]-

588.04455

247.3

[M+Na-2H]-

550.00537

216.8

[M]+

529.03015

231.9

[M]-

529.03125

231.9

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

Schembl4603801

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe