CID 80314

2,4-nonanedione

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CCCCCC(=O)CC(=O)C

InChI

InChI=1S/C9H16O2/c1-3-4-5-6-9(11)7-8(2)10/h3-7H2,1-2H3

InChIKey

KFBXUKHERGLHLG-UHFFFAOYSA-N

Compound name

nonane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1817
Patents: 156.11504 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]+	157.12232	136.5
[M+Na]+	179.10426	145.9
[M+NH4]+	174.14886	143.5
[M+K]+	195.07820	140.7
[M-H]-	155.10776	135.1
[M+Na-2H]-	177.08971	139.0
[M]+	156.11449	137.1
[M]-	156.11559	137.1

Literature stripe

literature stripe

Patent stripe

patents stripe