PubChemLite - Schembl4604199 (C22H17BrClN3O5S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H17BrClN3O5S/c1-31-21-8-13(2-5-20(21)32-16-7-14(12-25)6-15(24)10-16)9-22(28)27-19-4-3-17(11-18(19)23)33(26,29)30/h2-8,10-11H,9H2,1H3,(H,27,28)(H2,26,29,30)

InChIKey

XPXWZRMHAYDVRM-UHFFFAOYSA-N

Compound name

N-(2-bromo-4-sulfamoylphenyl)-2-[4-(3-chloro-5-cyanophenoxy)-3-methoxyphenyl]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]+	549.98338	217.5
[M+Na]+	571.96532	230.0
[M-H]-	547.96882	226.0
[M+NH4]+	567.00992	225.6
[M+K]+	587.93926	215.6
[M+H-H2O]+	531.97336	208.1
[M+HCOO]-	593.97430	227.7
[M+CH3COO]-	607.98995	247.6
[M+Na-2H]-	569.95077	217.8
[M]+	548.97555	234.4
[M]-	548.97665	234.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

549.98338

217.5

[M+Na]+

571.96532

230.0

[M-H]-

547.96882

226.0

[M+NH4]+

567.00992

225.6

[M+K]+

587.93926

215.6

[M+H-H2O]+

531.97336

208.1

[M+HCOO]-

593.97430

227.7

[M+CH3COO]-

607.98995

247.6

[M+Na-2H]-

569.95077

217.8

[M]+

548.97555

234.4

[M]-

548.97665

234.4

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

Schembl4604199

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe