CID 7678

Phenylacetone

Structural Information

Molecular Formula

C₉H₁₀O

SMILES

CC(=O)CC1=CC=CC=C1

InChI

InChI=1S/C9H10O/c1-8(10)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey

QCCDLTOVEPVEJK-UHFFFAOYSA-N

Compound name

1-phenylpropan-2-one

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 93
References: 15241
Patents: 134.07317 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]+	135.08045	125.8
[M+Na]+	157.06239	133.3
[M-H]-	133.06589	129.6
[M+NH4]+	152.10699	147.7
[M+K]+	173.03633	131.9
[M+H-H2O]+	117.07043	120.5
[M+HCOO]-	179.07137	149.9
[M+CH3COO]-	193.08702	173.4
[M+Na-2H]-	155.04784	133.0
[M]+	134.07262	125.9
[M]-	134.07372	125.9

Literature stripe

literature stripe

Patent stripe

patents stripe