PubChemLite - Schembl4602585 (C22H14BrClN4O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H14BrClN4O4S/c23-18-10-17(33(27,30)31)2-3-20(18)28-22(29)9-13-1-4-21(19(24)8-13)32-16-6-14(11-25)5-15(7-16)12-26/h1-8,10H,9H2,(H,28,29)(H2,27,30,31)

InChIKey

PSPOCRKRJDENAM-UHFFFAOYSA-N

Compound name

N-(2-bromo-4-sulfamoylphenyl)-2-[3-chloro-4-(3,5-dicyanophenoxy)phenyl]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]+	544.96803	218.9
[M+Na]+	566.94997	231.2
[M-H]-	542.95347	224.2
[M+NH4]+	561.99457	224.7
[M+K]+	582.92391	218.3
[M+H-H2O]+	526.95801	206.4
[M+HCOO]-	588.95895	225.7
[M+CH3COO]-	602.97460	251.8
[M+Na-2H]-	564.93542	216.3
[M]+	543.96020	225.2
[M]-	543.96130	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.96803

218.9

[M+Na]+

566.94997

231.2

[M-H]-

542.95347

224.2

[M+NH4]+

561.99457

224.7

[M+K]+

582.92391

218.3

[M+H-H2O]+

526.95801

206.4

[M+HCOO]-

588.95895

225.7

[M+CH3COO]-

602.97460

251.8

[M+Na-2H]-

564.93542

216.3

[M]+

543.96020

225.2

[M]-

543.96130

225.2

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

Schembl4602585

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe