PubChemLite - Chembl293782 (C29H22ClN3O3S)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC3=C(C=C2)C(=CC=C3)/C=C/C4=NC5=C(C=CC(=C5)Cl)C=C4

InChI

InChI=1S/C29H22ClN3O3S/c1-19-5-14-26(15-6-19)37(35,36)33-29(34)32-25-13-16-27-20(3-2-4-22(27)17-25)8-11-24-12-9-21-7-10-23(30)18-28(21)31-24/h2-18H,1H3,(H2,32,33,34)/b11-8+

InChIKey

TYPYJAWFAUFRCW-DHZHZOJOSA-N

Compound name

1-[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]-3-(4-methylphenyl)sulfonylurea

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]+	528.11434	224.8
[M+Na]+	550.09628	233.4
[M-H]-	526.09978	234.4
[M+NH4]+	545.14088	231.3
[M+K]+	566.07022	224.4
[M+H-H2O]+	510.10432	214.1
[M+HCOO]-	572.10526	235.6
[M+CH3COO]-	586.12091	232.0
[M+Na-2H]-	548.08173	230.6
[M]+	527.10651	230.9
[M]-	527.10761	230.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.11434

224.8

[M+Na]+

550.09628

233.4

[M-H]-

526.09978

234.4

[M+NH4]+

545.14088

231.3

[M+K]+

566.07022

224.4

[M+H-H2O]+

510.10432

214.1

[M+HCOO]-

572.10526

235.6

[M+CH3COO]-

586.12091

232.0

[M+Na-2H]-

548.08173

230.6

[M]+

527.10651

230.9

[M]-

527.10761

230.9

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

Chembl293782

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe