CID 45051077

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

Structural Information

Molecular Formula
C24H22N3
SMILES
CC1=CC2=C(C=C1C)[N+](=CN2CC3=CC=C(C=C3)C#N)CC4=CC=CC=C4
InChI
InChI=1S/C24H22N3/c1-18-12-23-24(13-19(18)2)27(16-22-10-8-20(14-25)9-11-22)17-26(23)15-21-6-4-3-5-7-21/h3-13,17H,15-16H2,1-2H3/q+1
InChIKey
FXQUHWOKXUCBLC-UHFFFAOYSA-N
Compound name
4-[(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)methyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.18137 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.18865 197.1
[M+Na]+ 375.17059 209.0
[M-H]- 351.17409 202.8
[M+NH4]+ 370.21519 208.0
[M+K]+ 391.14453 192.9
[M+H-H2O]+ 335.17863 181.9
[M+HCOO]- 397.17957 213.7
[M+CH3COO]- 411.19522 219.7
[M+Na-2H]- 373.15604 199.7
[M]+ 352.18082 193.2
[M]- 352.18192 193.2
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.