CID 69949

3-methyl-2,4-pentanedione

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

CC(C(=O)C)C(=O)C

InChI

InChI=1S/C6H10O2/c1-4(5(2)7)6(3)8/h4H,1-3H3

InChIKey

GSOHKPVFCOWKPU-UHFFFAOYSA-N

Compound name

3-methylpentane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 2967
Patents: 114.06808 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]+	115.075356	121.6
[M+Na]+	137.057298	128.8
[M-H]-	113.060804	122.3
[M+NH4]+	132.101903	144.3
[M+K]+	153.031238	129.8
[M+H-H2O]+	97.065340	117.6
[M+HCOO]-	159.066281	143.4
[M+CH3COO]-	173.081931	171.9
[M+Na-2H]-	135.042746	125.2
[M]+	114.06753142	122.5
[M]-	114.06862858	122.5

Literature stripe

literature stripe

Patent stripe

patents stripe