PubChemLite - Schembl4604218 (C22H17Cl2N3O4S)

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)Cl)Cl

InChI

InChI=1S/C22H17Cl2N3O4S/c1-13-8-15(12-25)3-6-20(13)31-21-7-2-14(9-18(21)24)10-22(28)27-19-5-4-16(11-17(19)23)32(26,29)30/h2-9,11H,10H2,1H3,(H,27,28)(H2,26,29,30)

InChIKey

VYGNNDVUMPNYHO-UHFFFAOYSA-N

Compound name

2-[3-chloro-4-(4-cyano-2-methylphenoxy)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]+	490.03896	224.1
[M+Na]+	512.02090	235.3
[M-H]-	488.02440	231.8
[M+NH4]+	507.06550	231.7
[M+K]+	527.99484	227.1
[M+H-H2O]+	472.02894	210.9
[M+HCOO]-	534.02988	229.8
[M+CH3COO]-	548.04553	243.6
[M+Na-2H]-	510.00635	221.9
[M]+	489.03113	225.4
[M]-	489.03223	225.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.03896

224.1

[M+Na]+

512.02090

235.3

[M-H]-

488.02440

231.8

[M+NH4]+

507.06550

231.7

[M+K]+

527.99484

227.1

[M+H-H2O]+

472.02894

210.9

[M+HCOO]-

534.02988

229.8

[M+CH3COO]-

548.04553

243.6

[M+Na-2H]-

510.00635

221.9

[M]+

489.03113

225.4

[M]-

489.03223

225.4

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

Schembl4604218

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe