CID 11363

1-phenyl-1,2-propanedione

Structural Information

Molecular Formula

C₉H₈O₂

SMILES

CC(=O)C(=O)C1=CC=CC=C1

InChI

InChI=1S/C9H8O2/c1-7(10)9(11)8-5-3-2-4-6-8/h2-6H,1H3

InChIKey

BVQVLAIMHVDZEL-UHFFFAOYSA-N

Compound name

1-phenylpropane-1,2-dione

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 47
References: 7072
Patents: 148.05243 Da
Monoisotopic Mass: 1.7
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]+	149.05971	129.3
[M+Na]+	171.04165	141.8
[M+NH4]+	166.08625	137.7
[M+K]+	187.01559	136.2
[M-H]-	147.04515	130.9
[M+Na-2H]-	169.02710	136.3
[M]+	148.05188	131.4
[M]-	148.05298	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe