CID 45051108

3-benzyl-1-(2-(4-methoxyphenyl)-2-oxoethyl)-5,6-dimethyl-3h-benzimidazol-1-ium bromide

Structural Information

Molecular Formula
C25H25N2O2
SMILES
CC1=CC2=C(C=C1C)[N+](=CN2CC(=O)C3=CC=C(C=C3)OC)CC4=CC=CC=C4
InChI
InChI=1S/C25H25N2O2/c1-18-13-23-24(14-19(18)2)27(17-26(23)15-20-7-5-4-6-8-20)16-25(28)21-9-11-22(29-3)12-10-21/h4-14,17H,15-16H2,1-3H3/q+1
InChIKey
RXGJANQORDQTQA-UHFFFAOYSA-N
Compound name
2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-methoxyphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

385.1916 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.19888 194.5
[M+Na]+ 408.18082 214.0
[M+NH4]+ 403.22542 203.4
[M+K]+ 424.15476 206.6
[M-H]- 384.18432 202.5
[M+Na-2H]- 406.16627 205.2
[M]+ 385.19105 200.2
[M]- 385.19215 200.2
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.