PubChemLite - Chembl198347 (C24H20ClN3O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1)C(=O)C2=C(C=CC(=C2)Cl)OCC(=O)NC3=C(C=C(C=C3)S(=O)(=O)N)C)C#N

InChI

InChI=1S/C24H20ClN3O5S/c1-14-7-16(12-26)10-17(8-14)24(30)20-11-18(25)3-6-22(20)33-13-23(29)28-21-5-4-19(9-15(21)2)34(27,31)32/h3-11H,13H2,1-2H3,(H,28,29)(H2,27,31,32)

InChIKey

RXQSMZOUOHXYOX-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(3-cyano-5-methylbenzoyl)phenoxy]-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]+	498.08848	230.1
[M+Na]+	520.07042	239.4
[M-H]-	496.07392	237.8
[M+NH4]+	515.11502	236.2
[M+K]+	536.04436	232.6
[M+H-H2O]+	480.07846	215.3
[M+HCOO]-	542.07940	238.7
[M+CH3COO]-	556.09505	247.9
[M+Na-2H]-	518.05587	226.7
[M]+	497.08065	230.4
[M]-	497.08175	230.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.08848

230.1

[M+Na]+

520.07042

239.4

[M-H]-

496.07392

237.8

[M+NH4]+

515.11502

236.2

[M+K]+

536.04436

232.6

[M+H-H2O]+

480.07846

215.3

[M+HCOO]-

542.07940

238.7

[M+CH3COO]-

556.09505

247.9

[M+Na-2H]-

518.05587

226.7

[M]+

497.08065

230.4

[M]-

497.08175

230.4

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

Chembl198347

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe