CID 45051086

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

Structural Information

Molecular Formula
C23H22N3O2
SMILES
CC1=CC2=C(C=C1C)[N+](=CN2CC3=CC=C(C=C3)[N+](=O)[O-])CC4=CC=CC=C4
InChI
InChI=1S/C23H22N3O2/c1-17-12-22-23(13-18(17)2)25(15-20-8-10-21(11-9-20)26(27)28)16-24(22)14-19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3/q+1
InChIKey
RFTVLUVLPIIVRJ-UHFFFAOYSA-N
Compound name
1-benzyl-5,6-dimethyl-3-[(4-nitrophenyl)methyl]benzimidazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

372.1712 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17848 190.8
[M+Na]+ 395.16042 211.0
[M+NH4]+ 390.20502 200.2
[M+K]+ 411.13436 205.7
[M-H]- 371.16392 200.6
[M+Na-2H]- 393.14587 201.8
[M]+ 372.17065 197.1
[M]- 372.17175 197.1
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.