CID 45051522

3-benzyl-1-[2-(3-bromophenyl)-2-oxoethyl]-5,6-dimethyl-3h-benzimidazol-1-ium bromide

Structural Information

Molecular Formula
C24H22BrN2O
SMILES
CC1=CC2=C(C=C1C)[N+](=CN2CC(=O)C3=CC(=CC=C3)Br)CC4=CC=CC=C4
InChI
InChI=1S/C24H22BrN2O/c1-17-11-22-23(12-18(17)2)27(15-24(28)20-9-6-10-21(25)13-20)16-26(22)14-19-7-4-3-5-8-19/h3-13,16H,14-15H2,1-2H3/q+1
InChIKey
AAIJOZPGMPBCBK-UHFFFAOYSA-N
Compound name
2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(3-bromophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.09155 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.09883 205.7
[M+Na]+ 456.08077 217.4
[M-H]- 432.08427 216.8
[M+NH4]+ 451.12537 219.2
[M+K]+ 472.05471 198.6
[M+H-H2O]+ 416.08881 204.8
[M+HCOO]- 478.08975 223.5
[M+CH3COO]- 492.10540 219.1
[M+Na-2H]- 454.06622 209.3
[M]+ 433.09100 226.7
[M]- 433.09210 226.7
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.