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 196.8
[M+Na]+ 395.16042 204.1
[M-H]- 371.16392 205.6
[M+NH4]+ 390.20502 207.3
[M+K]+ 411.13436 187.7
[M+H-H2O]+ 355.16846 192.6
[M+HCOO]- 417.16940 218.1
[M+CH3COO]- 431.18505 208.7
[M+Na-2H]- 393.14587 203.2
[M]+ 372.17065 196.9
[M]- 372.17175 196.9
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.