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 201.1
[M+Na]+ 408.18082 209.9
[M-H]- 384.18432 210.0
[M+NH4]+ 403.22542 212.2
[M+K]+ 424.15476 197.5
[M+H-H2O]+ 368.18886 192.6
[M+HCOO]- 430.18980 220.9
[M+CH3COO]- 444.20545 216.4
[M+Na-2H]- 406.16627 203.7
[M]+ 385.19105 204.9
[M]- 385.19215 204.9
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.