CID 44426899

Chembl242887

Structural Information

Molecular Formula
C21H18BrN3
SMILES
C1=CC=C(C=C1)CCC2=NC3=CN(C=CC3=N2)CC4=CC=C(C=C4)Br
InChI
InChI=1S/C21H18BrN3/c22-18-9-6-17(7-10-18)14-25-13-12-19-20(15-25)24-21(23-19)11-8-16-4-2-1-3-5-16/h1-7,9-10,12-13,15H,8,11,14H2
InChIKey
OFMMDIGFBDMBJZ-UHFFFAOYSA-N
Compound name
5-[(4-bromophenyl)methyl]-2-(2-phenylethyl)imidazo[4,5-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

391.06842 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.07570 187.7
[M+Na]+ 414.05764 198.9
[M-H]- 390.06114 196.6
[M+NH4]+ 409.10224 201.5
[M+K]+ 430.03158 185.0
[M+H-H2O]+ 374.06568 184.1
[M+HCOO]- 436.06662 205.2
[M+CH3COO]- 450.08227 199.4
[M+Na-2H]- 412.04309 192.6
[M]+ 391.06787 207.0
[M]- 391.06897 207.0
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.