PubChemLite - Schembl4604900 (C22H17Cl2N3O5S)

Structural Information

Molecular Formula

SMILES

COC1=C(C=CC(=C1)CC(=O)NC2=C(C=C(C=C2)S(=O)(=O)N)Cl)OC3=CC(=CC(=C3)C#N)Cl

InChI

InChI=1S/C22H17Cl2N3O5S/c1-31-21-8-13(2-5-20(21)32-16-7-14(12-25)6-15(23)10-16)9-22(28)27-19-4-3-17(11-18(19)24)33(26,29)30/h2-8,10-11H,9H2,1H3,(H,27,28)(H2,26,29,30)

InChIKey

DZQWIQICUXPJMX-UHFFFAOYSA-N

Compound name

2-[4-(3-chloro-5-cyanophenoxy)-3-methoxyphenyl]-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]+	506.03388	225.4
[M+Na]+	528.01582	236.2
[M-H]-	504.01932	233.1
[M+NH4]+	523.06042	232.2
[M+K]+	543.98976	228.8
[M+H-H2O]+	488.02386	211.9
[M+HCOO]-	550.02480	231.3
[M+CH3COO]-	564.04045	245.6
[M+Na-2H]-	526.00127	223.5
[M]+	505.02605	227.8
[M]-	505.02715	227.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.03388

225.4

[M+Na]+

528.01582

236.2

[M-H]-

504.01932

233.1

[M+NH4]+

523.06042

232.2

[M+K]+

543.98976

228.8

[M+H-H2O]+

488.02386

211.9

[M+HCOO]-

550.02480

231.3

[M+CH3COO]-

564.04045

245.6

[M+Na-2H]-

526.00127

223.5

[M]+

505.02605

227.8

[M]-

505.02715

227.8

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

Schembl4604900

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe