CID 45051112

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

Structural Information

Molecular Formula
C24H22N3O3
SMILES
CC1=CC2=C(C=C1C)[N+](=CN2CC(=O)C3=CC(=CC=C3)[N+](=O)[O-])CC4=CC=CC=C4
InChI
InChI=1S/C24H22N3O3/c1-17-11-22-23(12-18(17)2)26(16-25(22)14-19-7-4-3-5-8-19)15-24(28)20-9-6-10-21(13-20)27(29)30/h3-13,16H,14-15H2,1-2H3/q+1
InChIKey
MIJBANSSPYIHPB-UHFFFAOYSA-N
Compound name
2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(3-nitrophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.1661 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17338 203.3
[M+Na]+ 423.15532 209.7
[M-H]- 399.15882 212.1
[M+NH4]+ 418.19992 212.3
[M+K]+ 439.12926 193.8
[M+H-H2O]+ 383.16336 198.9
[M+HCOO]- 445.16430 223.5
[M+CH3COO]- 459.17995 213.1
[M+Na-2H]- 421.14077 208.5
[M]+ 400.16555 203.6
[M]- 400.16665 203.6
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.