PubChemLite - Schembl4604203 (C21H14BrCl2N3O4S)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1CC(=O)NC2=C(C=C(C=C2)S(=O)(=O)N)Cl)Br)OC3=CC(=CC(=C3)C#N)Cl

InChI

InChI=1S/C21H14BrCl2N3O4S/c22-17-7-12(1-4-20(17)31-15-6-13(11-25)5-14(23)9-15)8-21(28)27-19-3-2-16(10-18(19)24)32(26,29)30/h1-7,9-10H,8H2,(H,27,28)(H2,26,29,30)

InChIKey

RVFDVZYNSAOCAK-UHFFFAOYSA-N

Compound name

2-[3-bromo-4-(3-chloro-5-cyanophenoxy)phenyl]-N-(2-chloro-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]+	553.93388	215.6
[M+Na]+	575.91582	229.6
[M-H]-	551.91932	224.0
[M+NH4]+	570.96042	224.5
[M+K]+	591.88976	213.7
[M+H-H2O]+	535.92386	207.7
[M+HCOO]-	597.92480	222.0
[M+CH3COO]-	611.94045	246.1
[M+Na-2H]-	573.90127	215.7
[M]+	552.92605	232.4
[M]-	552.92715	232.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

553.93388

215.6

[M+Na]+

575.91582

229.6

[M-H]-

551.91932

224.0

[M+NH4]+

570.96042

224.5

[M+K]+

591.88976

213.7

[M+H-H2O]+

535.92386

207.7

[M+HCOO]-

597.92480

222.0

[M+CH3COO]-

611.94045

246.1

[M+Na-2H]-

573.90127

215.7

[M]+

552.92605

232.4

[M]-

552.92715

232.4

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

Schembl4604203

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe