PubChemLite - Schembl5623362 (C24H17ClN4O5S)

Structural Information

Molecular Formula

SMILES

CC1=C(C=CC(=C1)S(=O)(=O)N)NC(=O)COC2=C(C=C(C=C2)Cl)C(=O)C3=CC(=CC(=C3)C#N)C#N

InChI

InChI=1S/C24H17ClN4O5S/c1-14-6-19(35(28,32)33)3-4-21(14)29-23(30)13-34-22-5-2-18(25)10-20(22)24(31)17-8-15(11-26)7-16(9-17)12-27/h2-10H,13H2,1H3,(H,29,30)(H2,28,32,33)

InChIKey

CPFBBSQNOVTGML-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(3,5-dicyanobenzoyl)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]+	509.06810	233.3
[M+Na]+	531.05004	242.7
[M-H]-	507.05354	239.0
[M+NH4]+	526.09464	237.2
[M+K]+	547.02398	236.4
[M+H-H2O]+	491.05808	216.7
[M+HCOO]-	553.05902	237.1
[M+CH3COO]-	567.07467	253.7
[M+Na-2H]-	529.03549	228.1
[M]+	508.06027	228.3
[M]-	508.06137	228.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.06810

233.3

[M+Na]+

531.05004

242.7

[M-H]-

507.05354

239.0

[M+NH4]+

526.09464

237.2

[M+K]+

547.02398

236.4

[M+H-H2O]+

491.05808

216.7

[M+HCOO]-

553.05902

237.1

[M+CH3COO]-

567.07467

253.7

[M+Na-2H]-

529.03549

228.1

[M]+

508.06027

228.3

[M]-

508.06137

228.3

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

Schembl5623362

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe