CID 45051091

3-benzyl-1-(4-bromobenzyl)-5,6-dimethyl-3h-benzimidazol-1-ium bromide

Structural Information

Molecular Formula
C23H22BrN2
SMILES
CC1=CC2=C(C=C1C)[N+](=CN2CC3=CC=C(C=C3)Br)CC4=CC=CC=C4
InChI
InChI=1S/C23H22BrN2/c1-17-12-22-23(13-18(17)2)26(15-20-8-10-21(24)11-9-20)16-25(22)14-19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3/q+1
InChIKey
SMSVLYFPQBNECY-UHFFFAOYSA-N
Compound name
1-benzyl-3-[(4-bromophenyl)methyl]-5,6-dimethylbenzimidazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.09665 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.10393 199.3
[M+Na]+ 428.08587 211.8
[M-H]- 404.08937 210.5
[M+NH4]+ 423.13047 214.2
[M+K]+ 444.05981 192.7
[M+H-H2O]+ 388.09391 198.6
[M+HCOO]- 450.09485 218.1
[M+CH3COO]- 464.11050 214.7
[M+Na-2H]- 426.07132 204.4
[M]+ 405.09610 220.0
[M]- 405.09720 220.0
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.