PubChemLite - Chembl198398 (C22H16Cl2N4O5S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NC=C1NC(=O)COC2=C(C=C(C=C2)Cl)C(=O)C3=CC(=CC(=C3)C#N)Cl)S(=O)(=O)N

InChI

InChI=1S/C22H16Cl2N4O5S/c1-12-4-21(34(26,31)32)27-10-18(12)28-20(29)11-33-19-3-2-15(23)8-17(19)22(30)14-5-13(9-25)6-16(24)7-14/h2-8,10H,11H2,1H3,(H,28,29)(H2,26,31,32)

InChIKey

ZFILMNZQPSHFSZ-UHFFFAOYSA-N

Compound name

2-[4-chloro-2-(3-chloro-5-cyanobenzoyl)phenoxy]-N-(4-methyl-6-sulfamoylpyridin-3-yl)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]+	519.02913	226.6
[M+Na]+	541.01107	236.6
[M-H]-	517.01457	232.9
[M+NH4]+	536.05567	231.4
[M+K]+	556.98501	229.7
[M+H-H2O]+	501.01911	212.4
[M+HCOO]-	563.02005	230.4
[M+CH3COO]-	577.03570	248.1
[M+Na-2H]-	538.99652	224.1
[M]+	518.02130	228.1
[M]-	518.02240	228.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.02913

226.6

[M+Na]+

541.01107

236.6

[M-H]-

517.01457

232.9

[M+NH4]+

536.05567

231.4

[M+K]+

556.98501

229.7

[M+H-H2O]+

501.01911

212.4

[M+HCOO]-

563.02005

230.4

[M+CH3COO]-

577.03570

248.1

[M+Na-2H]-

538.99652

224.1

[M]+

518.02130

228.1

[M]-

518.02240

228.1

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

Chembl198398

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe