PubChemLite - Schembl4602427 (C23H19Cl2N3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1C)OC2=CC(=CC(=C2)C#N)Cl)CC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)Cl

InChI

InChI=1S/C23H19Cl2N3O4S/c1-13-14(2)22(32-18-8-15(12-26)7-17(24)10-18)6-3-16(13)9-23(29)28-21-5-4-19(11-20(21)25)33(27,30)31/h3-8,10-11H,9H2,1-2H3,(H,28,29)(H2,27,30,31)

InChIKey

FTNLJTZGXYITLG-UHFFFAOYSA-N

Compound name

2-[4-(3-chloro-5-cyanophenoxy)-2,3-dimethylphenyl]-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]+	504.05461	227.9
[M+Na]+	526.03655	239.3
[M-H]-	502.04005	235.8
[M+NH4]+	521.08115	235.2
[M+K]+	542.01049	231.2
[M+H-H2O]+	486.04459	214.7
[M+HCOO]-	548.04553	233.3
[M+CH3COO]-	562.06118	247.4
[M+Na-2H]-	524.02200	224.6
[M]+	503.04678	229.8
[M]-	503.04788	229.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

504.05461

227.9

[M+Na]+

526.03655

239.3

[M-H]-

502.04005

235.8

[M+NH4]+

521.08115

235.2

[M+K]+

542.01049

231.2

[M+H-H2O]+

486.04459

214.7

[M+HCOO]-

548.04553

233.3

[M+CH3COO]-

562.06118

247.4

[M+Na-2H]-

524.02200

224.6

[M]+

503.04678

229.8

[M]-

503.04788

229.8

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

Schembl4602427

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe