CID 5070307

2-(2-oxopropoxy)benzonitrile

Structural Information

Molecular Formula

C₁₀H₉NO₂

SMILES

CC(=O)COC1=CC=CC=C1C#N

InChI

InChI=1S/C10H9NO2/c1-8(12)7-13-10-5-3-2-4-9(10)6-11/h2-5H,7H2,1H3

InChIKey

GOFWLYXRIRQRBK-UHFFFAOYSA-N

Compound name

2-(2-oxopropoxy)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 175.06332 Da
Monoisotopic Mass: 1.3
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]+	176.07060	137.5
[M+Na]+	198.05254	149.5
[M+NH4]+	193.09714	142.2
[M+K]+	214.02648	140.5
[M-H]-	174.05604	131.9
[M+Na-2H]-	196.03799	141.6
[M]+	175.06277	136.8
[M]-	175.06387	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe