PubChemLite - Schembl4604104 (C21H14Br2ClN3O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H14Br2ClN3O4S/c22-17-10-16(32(26,29)30)2-3-19(17)27-21(28)8-12-1-4-20(18(23)7-12)31-15-6-13(11-25)5-14(24)9-15/h1-7,9-10H,8H2,(H,27,28)(H2,26,29,30)

InChIKey

BOQCZXDSLWOCJY-UHFFFAOYSA-N

Compound name

2-[3-bromo-4-(3-chloro-5-cyanophenoxy)phenyl]-N-(2-bromo-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]+	597.88332	195.9
[M+Na]+	619.86526	207.5
[M-H]-	595.86876	202.8
[M+NH4]+	614.90986	204.2
[M+K]+	635.83920	189.2
[M+H-H2O]+	579.87330	194.9
[M+HCOO]-	641.87424	204.6
[M+CH3COO]-	655.88989	248.8
[M+Na-2H]-	617.85071	197.3
[M]+	596.87549	224.9
[M]-	596.87659	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.88332

195.9

[M+Na]+

619.86526

207.5

[M-H]-

595.86876

202.8

[M+NH4]+

614.90986

204.2

[M+K]+

635.83920

189.2

[M+H-H2O]+

579.87330

194.9

[M+HCOO]-

641.87424

204.6

[M+CH3COO]-

655.88989

248.8

[M+Na-2H]-

617.85071

197.3

[M]+

596.87549

224.9

[M]-

596.87659

224.9

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

Schembl4604104

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe