CID 62539

3,4-hexanedione

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CCC(=O)C(=O)CC

InChI

InChI=1S/C6H10O2/c1-3-5(7)6(8)4-2/h3-4H2,1-2H3

InChIKey

KVFQMAZOBTXCAZ-UHFFFAOYSA-N

Compound name

hexane-3,4-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 8
References: 3198
Patents: 114.06808 Da
Monoisotopic Mass: 0.5
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]+	115.07536	123.3
[M+Na]+	137.05730	133.3
[M+NH4]+	132.10190	130.8
[M+K]+	153.03124	128.9
[M-H]-	113.06080	122.0
[M+Na-2H]-	135.04275	126.6
[M]+	114.06753	124.0
[M]-	114.06863	124.0

Literature stripe

literature stripe

Patent stripe

patents stripe