CID 6421295

Ucl-1390

Structural Information

Molecular Formula

C₁₃H₁₃N₃O

SMILES

C1=CC(=CC=C1C#N)OCCCC2=CN=CN2

InChI

InChI=1S/C13H13N3O/c14-8-11-3-5-13(6-4-11)17-7-1-2-12-9-15-10-16-12/h3-6,9-10H,1-2,7H2,(H,15,16)

InChIKey

XQNBJFUWFIHAMW-UHFFFAOYSA-N

Compound name

4-[3-(1H-imidazol-5-yl)propoxy]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 59
Patents: 227.10587 Da
Monoisotopic Mass: 2.1
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]+	228.11315	150.1
[M+Na]+	250.09509	159.3
[M-H]-	226.09859	151.1
[M+NH4]+	245.13969	164.3
[M+K]+	266.06903	153.9
[M+H-H2O]+	210.10313	134.6
[M+HCOO]-	272.10407	167.8
[M+CH3COO]-	286.11972	197.7
[M+Na-2H]-	248.08054	154.4
[M]+	227.10532	145.0
[M]-	227.10642	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe