PubChemLite - Chembl54930 (C28H19Cl2N3O3S)

Structural Information

Molecular Formula

SMILES

C1=CC2=C(C=CC(=C2)NC(=O)NS(=O)(=O)C3=CC=C(C=C3)Cl)C(=C1)/C=C/C4=NC5=C(C=CC(=C5)Cl)C=C4

InChI

InChI=1S/C28H19Cl2N3O3S/c29-21-8-13-25(14-9-21)37(35,36)33-28(34)32-24-12-15-26-18(2-1-3-20(26)16-24)5-10-23-11-6-19-4-7-22(30)17-27(19)31-23/h1-17H,(H2,32,33,34)/b10-5+

InChIKey

QOFXZNBRDPPMAB-BJMVGYQFSA-N

Compound name

1-(4-chlorophenyl)sulfonyl-3-[5-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]naphthalen-2-yl]urea

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]+	548.05968	224.3
[M+Na]+	570.04162	233.8
[M-H]-	546.04512	233.6
[M+NH4]+	565.08622	230.9
[M+K]+	586.01556	224.6
[M+H-H2O]+	530.04966	214.7
[M+HCOO]-	592.05060	230.8
[M+CH3COO]-	606.06625	231.4
[M+Na-2H]-	568.02707	230.1
[M]+	547.05185	231.9
[M]-	547.05295	231.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.05968

224.3

[M+Na]+

570.04162

233.8

[M-H]-

546.04512

233.6

[M+NH4]+

565.08622

230.9

[M+K]+

586.01556

224.6

[M+H-H2O]+

530.04966

214.7

[M+HCOO]-

592.05060

230.8

[M+CH3COO]-

606.06625

231.4

[M+Na-2H]-

568.02707

230.1

[M]+

547.05185

231.9

[M]-

547.05295

231.9

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

Chembl54930

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe