Quinolinium dibromide (C29H28N6O)

Structural Information

Molecular Formula

SMILES

C[N+]1=CC=C(C=C1)NC2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)NC4=C5C=C(C=CC5=[N+](C=C4)C)N

InChI

InChI=1S/C29H26N6O/c1-34-16-13-25(14-17-34)31-22-8-10-24(11-9-22)33-29(36)20-3-6-23(7-4-20)32-27-15-18-35(2)28-12-5-21(30)19-26(27)28/h3-19H,30H2,1-2H3,(H,33,36)/p+2

InChIKey

UTNLBWFBAVTJPJ-UHFFFAOYSA-P

Compound name

4-[(6-amino-1-methylquinolin-1-ium-4-yl)amino]-N-[4-[(1-methylpyridin-1-ium-4-yl)amino]phenyl]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]+	477.239726	219.9
[M+Na]+	499.221668	223.5
[M-H]-	475.225174	230.0
[M+NH4]+	494.266273	222.6
[M+K]+	515.195608	204.6
[M+H-H2O]+	459.229710	210.9
[M+HCOO]-	521.230651	239.1
[M+CH3COO]-	535.246301	235.9
[M+Na-2H]-	497.207116	229.0
[M]+	476.23190142	214.9
[M]-	476.23299858	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

477.239726

219.9

[M+Na]+

499.221668

223.5

[M-H]-

475.225174

230.0

[M+NH4]+

494.266273

222.6

[M+K]+

515.195608

204.6

[M+H-H2O]+

459.229710

210.9

[M+HCOO]-

521.230651

239.1

[M+CH3COO]-

535.246301

235.9

[M+Na-2H]-

497.207116

229.0

[M]+

476.23190142

214.9

[M]-

476.23299858

214.9

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

Quinolinium dibromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe