PubChemLite - Chembl440672 (C28H20ClN3O3S)

Structural Information

Molecular Formula

SMILES

C1=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/C28H20ClN3O3S/c29-22-12-9-20-11-14-23(30-27(20)18-22)13-10-19-5-4-6-21-17-24(15-16-26(19)21)31-28(33)32-36(34,35)25-7-2-1-3-8-25/h1-18H,(H2,31,32,33)/b13-10+

InChIKey

VEYDYKJZYPVPIS-JLHYYAGUSA-N

Compound name

1-(benzenesulfonyl)-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]+	514.09868	219.3
[M+Na]+	536.08062	227.8
[M-H]-	512.08412	228.9
[M+NH4]+	531.12522	226.3
[M+K]+	552.05456	218.7
[M+H-H2O]+	496.08866	208.9
[M+HCOO]-	558.08960	230.6
[M+CH3COO]-	572.10525	226.8
[M+Na-2H]-	534.06607	226.5
[M]+	513.09085	224.8
[M]-	513.09195	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

514.09868

219.3

[M+Na]+

536.08062

227.8

[M-H]-

512.08412

228.9

[M+NH4]+

531.12522

226.3

[M+K]+

552.05456

218.7

[M+H-H2O]+

496.08866

208.9

[M+HCOO]-

558.08960

230.6

[M+CH3COO]-

572.10525

226.8

[M+Na-2H]-

534.06607

226.5

[M]+

513.09085

224.8

[M]-

513.09195

224.8

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

Chembl440672

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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