CID 45051071

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

Structural Information

Molecular Formula
C28H25N2O
SMILES
CC1=CC2=C(C=C1C)[N+](=CN2CC(=O)C3=CC4=CC=CC=C4C=C3)CC5=CC=CC=C5
InChI
InChI=1S/C28H25N2O/c1-20-14-26-27(15-21(20)2)30(19-29(26)17-22-8-4-3-5-9-22)18-28(31)25-13-12-23-10-6-7-11-24(23)16-25/h3-16,19H,17-18H2,1-2H3/q+1
InChIKey
HITSORGTXKJYLQ-UHFFFAOYSA-N
Compound name
2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-naphthalen-2-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.1967 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.20398 208.8
[M+Na]+ 428.18592 217.3
[M-H]- 404.18942 218.1
[M+NH4]+ 423.23052 219.7
[M+K]+ 444.15986 203.2
[M+H-H2O]+ 388.19396 199.3
[M+HCOO]- 450.19490 226.7
[M+CH3COO]- 464.21055 217.5
[M+Na-2H]- 426.17137 212.1
[M]+ 405.19615 210.7
[M]- 405.19725 210.7
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.