CID 45051103

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

Structural Information

Molecular Formula
C24H22ClN2O
SMILES
CC1=CC2=C(C=C1C)[N+](=CN2CC(=O)C3=CC=C(C=C3)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C24H22ClN2O/c1-17-12-22-23(13-18(17)2)27(15-24(28)20-8-10-21(25)11-9-20)16-26(22)14-19-6-4-3-5-7-19/h3-13,16H,14-15H2,1-2H3/q+1
InChIKey
ZNHOJKNNZDVMTR-UHFFFAOYSA-N
Compound name
2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-chlorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.14206 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.14934 200.1
[M+Na]+ 412.13128 210.2
[M-H]- 388.13478 208.6
[M+NH4]+ 407.17588 212.1
[M+K]+ 428.10522 196.1
[M+H-H2O]+ 372.13932 192.1
[M+HCOO]- 434.14026 215.4
[M+CH3COO]- 448.15591 214.9
[M+Na-2H]- 410.11673 202.5
[M]+ 389.14151 204.7
[M]- 389.14261 204.7
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.