CID 68337273

1-[3-(1h-imidazol-4-yl)phenyl]ethan-1-one

Structural Information

Molecular Formula

C₁₁H₁₀N₂O

SMILES

CC(=O)C1=CC=CC(=C1)C2=CN=CN2

InChI

InChI=1S/C11H10N2O/c1-8(14)9-3-2-4-10(5-9)11-6-12-7-13-11/h2-7H,1H3,(H,12,13)

InChIKey

PYLWRNSMASSFKE-UHFFFAOYSA-N

Compound name

1-[3-(1H-imidazol-5-yl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 186.07932 Da
Monoisotopic Mass: 1.4
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]+	187.086596	139.2
[M+Na]+	209.068538	147.6
[M-H]-	185.072044	142.4
[M+NH4]+	204.113143	157.2
[M+K]+	225.042478	143.9
[M+H-H2O]+	169.076580	131.5
[M+HCOO]-	231.077521	160.8
[M+CH3COO]-	245.093171	178.8
[M+Na-2H]-	207.053986	144.0
[M]+	186.07877142	137.7
[M]-	186.07986858	137.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe