CID 16077347

Chembl243543

Structural Information

Molecular Formula

C₁₅H₁₄BrN₃

SMILES

CCC1=NC2=CN(C=CC2=N1)CC3=CC=C(C=C3)Br

InChI

InChI=1S/C15H14BrN3/c1-2-15-17-13-7-8-19(10-14(13)18-15)9-11-3-5-12(16)6-4-11/h3-8,10H,2,9H2,1H3

InChIKey

HUXILYXZHXCJIV-UHFFFAOYSA-N

Compound name

5-[(4-bromophenyl)methyl]-2-ethylimidazo[4,5-c]pyridine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 315.0371 Da
Monoisotopic Mass: 3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	316.04438	165.4
[M+Na]+	338.02632	178.6
[M-H]-	314.02982	172.1
[M+NH4]+	333.07092	183.0
[M+K]+	354.00026	165.8
[M+H-H2O]+	298.03436	163.4
[M+HCOO]-	360.03530	184.0
[M+CH3COO]-	374.05095	179.1
[M+Na-2H]-	336.01177	171.8
[M]+	315.03655	185.7
[M]-	315.03765	185.7

Literature stripe

literature stripe

Patent stripe

patents stripe