PubChemLite - Chembl325640 (C29H18Cl4N2O4S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=CC=C2Cl)OC3=C(C=C(C=C3)NC(=O)C4=C(C=CC(=C4)Cl)NS(=O)(=O)C5=CC=C(C=C5)Cl)Cl

InChI

InChI=1S/C29H18Cl4N2O4S/c30-17-5-9-20(10-6-17)40(37,38)35-26-12-7-18(31)15-23(26)29(36)34-19-8-13-28(25(33)16-19)39-27-14-11-24(32)21-3-1-2-4-22(21)27/h1-16,35H,(H,34,36)

InChIKey

IPCLAJZIJOPLJV-UHFFFAOYSA-N

Compound name

5-chloro-N-[3-chloro-4-(4-chloronaphthalen-1-yl)oxyphenyl]-2-[(4-chlorophenyl)sulfonylamino]benzamide

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]+	630.98138	232.8
[M+Na]+	652.96332	241.2
[M-H]-	628.96682	242.7
[M+NH4]+	648.00792	237.0
[M+K]+	668.93726	235.1
[M+H-H2O]+	612.97136	224.8
[M+HCOO]-	674.97230	230.5
[M+CH3COO]-	688.98795	238.3
[M+Na-2H]-	650.94877	233.5
[M]+	629.97355	241.6
[M]-	629.97465	241.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.98138

232.8

[M+Na]+

652.96332

241.2

[M-H]-

628.96682

242.7

[M+NH4]+

648.00792

237.0

[M+K]+

668.93726

235.1

[M+H-H2O]+

612.97136

224.8

[M+HCOO]-

674.97230

230.5

[M+CH3COO]-

688.98795

238.3

[M+Na-2H]-

650.94877

233.5

[M]+

629.97355

241.6

[M]-

629.97465

241.6

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

Chembl325640

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe