CID 45051119

3-benzyl-1-(2-(1,1'-biphenyl)-4-yl-2-oxoethyl)-5,6-dimethyl-3h-benzimidazol-1-ium bromide

Structural Information

Molecular Formula
C30H27N2O
SMILES
CC1=CC2=C(C=C1C)[N+](=CN2CC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)CC5=CC=CC=C5
InChI
InChI=1S/C30H27N2O/c1-22-17-28-29(18-23(22)2)32(21-31(28)19-24-9-5-3-6-10-24)20-30(33)27-15-13-26(14-16-27)25-11-7-4-8-12-25/h3-18,21H,19-20H2,1-2H3/q+1
InChIKey
JVCBLRYKQIYIIC-UHFFFAOYSA-N
Compound name
2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-phenylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.21234 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.21962 216.9
[M+Na]+ 454.20156 224.4
[M-H]- 430.20506 228.1
[M+NH4]+ 449.24616 225.2
[M+K]+ 470.17550 210.0
[M+H-H2O]+ 414.20960 206.4
[M+HCOO]- 476.21054 235.5
[M+CH3COO]- 490.22619 224.9
[M+Na-2H]- 452.18701 218.4
[M]+ 431.21179 218.0
[M]- 431.21289 218.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.