CID 31261

Acetylacetone

Structural Information

Molecular Formula

C₅H₈O₂

SMILES

CC(=O)CC(=O)C

InChI

InChI=1S/C5H8O2/c1-4(6)3-5(2)7/h3H2,1-2H3

InChIKey

YRKCREAYFQTBPV-UHFFFAOYSA-N

Compound name

pentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 1052
References: 21039
Patents: 100.05243 Da
Monoisotopic Mass: 0.4
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]+	101.05971	118.8
[M+Na]+	123.04165	129.1
[M+NH4]+	118.08625	126.5
[M+K]+	139.01559	124.9
[M-H]-	99.045154	117.6
[M+Na-2H]-	121.02710	122.4
[M]+	100.05188	119.7
[M]-	100.05298	119.7

Literature stripe

literature stripe

Patent stripe

patents stripe