PubChemLite - Schembl4603706 (C24H22ClN3O4S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N)NC(=O)CC2=C(C(=C(C=C2)OC3=CC(=CC(=C3)C#N)Cl)C)C

InChI

InChI=1S/C24H22ClN3O4S/c1-14-8-21(33(27,30)31)5-6-22(14)28-24(29)11-18-4-7-23(16(3)15(18)2)32-20-10-17(13-26)9-19(25)12-20/h4-10,12H,11H2,1-3H3,(H,28,29)(H2,27,30,31)

InChIKey

BFBCGUKORJWKPN-UHFFFAOYSA-N

Compound name

2-[4-(3-chloro-5-cyanophenoxy)-2,3-dimethylphenyl]-N-(2-methyl-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]+	484.10924	227.7
[M+Na]+	506.09118	238.3
[M-H]-	482.09468	235.8
[M+NH4]+	501.13578	235.0
[M+K]+	522.06512	230.7
[M+H-H2O]+	466.09922	213.2
[M+HCOO]-	528.10016	237.0
[M+CH3COO]-	542.11581	246.9
[M+Na-2H]-	504.07663	224.4
[M]+	483.10141	228.4
[M]-	483.10251	228.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

484.10924

227.7

[M+Na]+

506.09118

238.3

[M-H]-

482.09468

235.8

[M+NH4]+

501.13578

235.0

[M+K]+

522.06512

230.7

[M+H-H2O]+

466.09922

213.2

[M+HCOO]-

528.10016

237.0

[M+CH3COO]-

542.11581

246.9

[M+Na-2H]-

504.07663

224.4

[M]+

483.10141

228.4

[M]-

483.10251

228.4

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

Schembl4603706

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe