CID 69313

Phenoxyacetone

Structural Information

Molecular Formula

C₉H₁₀O₂

SMILES

CC(=O)COC1=CC=CC=C1

InChI

InChI=1S/C9H10O2/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey

QWAVNXZAQASOML-UHFFFAOYSA-N

Compound name

1-phenoxypropan-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 1177
Patents: 150.06808 Da
Monoisotopic Mass: 1.0
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]+	151.075356	129.2
[M+Na]+	173.057298	136.7
[M-H]-	149.060804	132.9
[M+NH4]+	168.101903	150.3
[M+K]+	189.031238	135.7
[M+H-H2O]+	133.065340	123.6
[M+HCOO]-	195.066281	153.5
[M+CH3COO]-	209.081931	175.3
[M+Na-2H]-	171.042746	136.3
[M]+	150.06753142	130.7
[M]-	150.06862858	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe