CID 45051093

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

Structural Information

Molecular Formula
C23H21Cl2N2
SMILES
CC1=CC2=C(C=C1C)[N+](=CN2CC3=C(C=CC=C3Cl)Cl)CC4=CC=CC=C4
InChI
InChI=1S/C23H21Cl2N2/c1-16-11-22-23(12-17(16)2)27(14-19-20(24)9-6-10-21(19)25)15-26(22)13-18-7-4-3-5-8-18/h3-12,15H,13-14H2,1-2H3/q+1
InChIKey
HTAHSPPYSIUOPL-UHFFFAOYSA-N
Compound name
1-benzyl-3-[(2,6-dichlorophenyl)methyl]-5,6-dimethylbenzimidazol-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.1082 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11548 200.0
[M+Na]+ 418.09742 211.8
[M-H]- 394.10092 207.6
[M+NH4]+ 413.14202 212.7
[M+K]+ 434.07136 196.8
[M+H-H2O]+ 378.10546 192.3
[M+HCOO]- 440.10640 211.0
[M+CH3COO]- 454.12205 215.3
[M+Na-2H]- 416.08287 202.2
[M]+ 395.10765 205.8
[M]- 395.10875 205.8
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.