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

literature stripe

Patent stripe

patents stripe