CID 45051106

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

Structural Information

Molecular Formula
C25H25N2O
SMILES
CC1=CC=C(C=C1)C(=O)CN2C=[N+](C3=C2C=C(C(=C3)C)C)CC4=CC=CC=C4
InChI
InChI=1S/C25H25N2O/c1-18-9-11-22(12-10-18)25(28)16-27-17-26(15-21-7-5-4-6-8-21)23-13-19(2)20(3)14-24(23)27/h4-14,17H,15-16H2,1-3H3/q+1
InChIKey
OLHKIKLAUZYLOU-UHFFFAOYSA-N
Compound name
2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-methylphenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

369.1967 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.20398 197.5
[M+Na]+ 392.18592 206.6
[M-H]- 368.18942 206.5
[M+NH4]+ 387.23052 209.5
[M+K]+ 408.15986 193.6
[M+H-H2O]+ 352.19396 189.3
[M+HCOO]- 414.19490 217.3
[M+CH3COO]- 428.21055 214.4
[M+Na-2H]- 390.17137 200.1
[M]+ 369.19615 200.1
[M]- 369.19725 200.1
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.