PubChemLite - Schembl4604927 (C23H20ClN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C23H20ClN3O5S/c1-14-7-19(33(26,29)30)4-5-20(14)27-23(28)11-15-3-6-21(22(10-15)31-2)32-18-9-16(13-25)8-17(24)12-18/h3-10,12H,11H2,1-2H3,(H,27,28)(H2,26,29,30)

InChIKey

XBPKQLLBIRPCQA-UHFFFAOYSA-N

Compound name

2-[4-(3-chloro-5-cyanophenoxy)-3-methoxyphenyl]-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]+	486.08848	225.6
[M+Na]+	508.07042	235.6
[M-H]-	484.07392	233.5
[M+NH4]+	503.11502	232.5
[M+K]+	524.04436	228.8
[M+H-H2O]+	468.07846	210.8
[M+HCOO]-	530.07940	235.4
[M+CH3COO]-	544.09505	245.2
[M+Na-2H]-	506.05587	223.7
[M]+	485.08065	226.8
[M]-	485.08175	226.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.08848

225.6

[M+Na]+

508.07042

235.6

[M-H]-

484.07392

233.5

[M+NH4]+

503.11502

232.5

[M+K]+

524.04436

228.8

[M+H-H2O]+

468.07846

210.8

[M+HCOO]-

530.07940

235.4

[M+CH3COO]-

544.09505

245.2

[M+Na-2H]-

506.05587

223.7

[M]+

485.08065

226.8

[M]-

485.08175

226.8

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

Schembl4604927

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe