CID 16077355

Chembl429102

Structural Information

Molecular Formula
C20H16BrN3O
SMILES
C1=CC=C(C=C1)OCC2=NC3=CN(C=CC3=N2)CC4=CC=C(C=C4)Br
InChI
InChI=1S/C20H16BrN3O/c21-16-8-6-15(7-9-16)12-24-11-10-18-19(13-24)23-20(22-18)14-25-17-4-2-1-3-5-17/h1-11,13H,12,14H2
InChIKey
XODMXFYZIDNVNN-UHFFFAOYSA-N
Compound name
5-[(4-bromophenyl)methyl]-2-(phenoxymethyl)imidazo[4,5-c]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

24
Patents

393.04767 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.05495 185.8
[M+Na]+ 416.03689 197.2
[M-H]- 392.04039 194.9
[M+NH4]+ 411.08149 199.4
[M+K]+ 432.01083 184.2
[M+H-H2O]+ 376.04493 182.2
[M+HCOO]- 438.04587 203.8
[M+CH3COO]- 452.06152 197.7
[M+Na-2H]- 414.02234 191.4
[M]+ 393.04712 206.1
[M]- 393.04822 206.1
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