CID 7166

Benzoylacetone

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

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

InChI

InChI=1S/C10H10O2/c1-8(11)7-10(12)9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChIKey

CVBUKMMMRLOKQR-UHFFFAOYSA-N

Compound name

1-phenylbutane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 85
References: 16611
Patents: 162.06808 Da
Monoisotopic Mass: 1.6
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]+	163.075356	132.6
[M+Na]+	185.057298	139.6
[M-H]-	161.060804	136.2
[M+NH4]+	180.101903	153.0
[M+K]+	201.031238	138.3
[M+H-H2O]+	145.065340	126.9
[M+HCOO]-	207.066281	155.7
[M+CH3COO]-	221.081931	178.3
[M+Na-2H]-	183.042746	137.9
[M]+	162.06753142	133.1
[M]-	162.06862858	133.1

Literature stripe

literature stripe

Patent stripe

patents stripe