PubChemLite - 1,1'-bis(4-boronobenzyl)-[4,4'-bipyridine]-1,1'-diium bromide (C24H24B2N2O4)

Structural Information

Molecular Formula

SMILES

B(C1=CC=C(C=C1)C[N+]2=CC=C(C=C2)C3=CC=[N+](C=C3)CC4=CC=C(C=C4)B(O)O)(O)O

InChI

InChI=1S/C24H24B2N2O4/c29-25(30)23-5-1-19(2-6-23)17-27-13-9-21(10-14-27)22-11-15-28(16-12-22)18-20-3-7-24(8-4-20)26(31)32/h1-16,29-32H,17-18H2/q+2

InChIKey

LCDUXZDMVHVZBP-UHFFFAOYSA-N

Compound name

[4-[[4-[1-[(4-boronophenyl)methyl]pyridin-1-ium-4-yl]pyridin-1-ium-1-yl]methyl]phenyl]boronic acid

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]+	427.19951	208.6
[M+Na]+	449.18145	211.5
[M-H]-	425.18495	213.6
[M+NH4]+	444.22605	210.8
[M+K]+	465.15539	193.6
[M+H-H2O]+	409.18949	201.7
[M+HCOO]-	471.19043	219.9
[M+CH3COO]-	485.20608	206.2
[M+Na-2H]-	447.16690	213.2
[M]+	426.19168	203.3
[M]-	426.19278	203.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

427.19951

208.6

[M+Na]+

449.18145

211.5

[M-H]-

425.18495

213.6

[M+NH4]+

444.22605

210.8

[M+K]+

465.15539

193.6

[M+H-H2O]+

409.18949

201.7

[M+HCOO]-

471.19043

219.9

[M+CH3COO]-

485.20608

206.2

[M+Na-2H]-

447.16690

213.2

[M]+

426.19168

203.3

[M]-

426.19278

203.3

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

1,1'-bis(4-boronobenzyl)-[4,4'-bipyridine]-1,1'-diium bromide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe