CID 45051100

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

Structural Information

Molecular Formula
C24H22FN2O
SMILES
CC1=CC2=C(C=C1C)[N+](=CN2CC(=O)C3=CC=C(C=C3)F)CC4=CC=CC=C4
InChI
InChI=1S/C24H22FN2O/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
CTXNERBMYXOXHF-UHFFFAOYSA-N
Compound name
2-(3-benzyl-5,6-dimethylbenzimidazol-3-ium-1-yl)-1-(4-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

373.17163 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.17891 196.1
[M+Na]+ 396.16085 205.7
[M-H]- 372.16435 203.8
[M+NH4]+ 391.20545 207.8
[M+K]+ 412.13479 192.3
[M+H-H2O]+ 356.16889 187.0
[M+HCOO]- 418.16983 215.1
[M+CH3COO]- 432.18548 214.0
[M+Na-2H]- 394.14630 198.6
[M]+ 373.17108 197.4
[M]- 373.17218 197.4
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.