CID 15825654

5-methylheptane-2,4-dione

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

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

InChI

InChI=1S/C8H14O2/c1-4-6(2)8(10)5-7(3)9/h6H,4-5H2,1-3H3

InChIKey

VMPZHUZUESBODJ-UHFFFAOYSA-N

Compound name

5-methylheptane-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 508
Patents: 142.09938 Da
Monoisotopic Mass: 1.2
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]+	143.10666	132.2
[M+Na]+	165.08860	141.5
[M+NH4]+	160.13320	139.2
[M+K]+	181.06254	137.4
[M-H]-	141.09210	130.6
[M+Na-2H]-	163.07405	134.6
[M]+	142.09883	132.8
[M]-	142.09993	132.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe