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

5
Annotation Hits: 8
References: 3302
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	121.8
[M+Na]+	137.05730	129.2
[M-H]-	113.06080	122.4
[M+NH4]+	132.10190	144.5
[M+K]+	153.03124	129.7
[M+H-H2O]+	97.065340	117.7
[M+HCOO]-	159.06628	144.6
[M+CH3COO]-	173.08193	171.0
[M+Na-2H]-	135.04275	126.6
[M]+	114.06753	123.4
[M]-	114.06863	123.4

Literature stripe

literature stripe

Patent stripe

patents stripe