CID 81923

3,5-heptanedione

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCC(=O)CC(=O)CC

InChI

InChI=1S/C7H12O2/c1-3-6(8)5-7(9)4-2/h3-5H2,1-2H3

InChIKey

DGCTVLNZTFDPDJ-UHFFFAOYSA-N

Compound name

heptane-3,5-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 5596
Patents: 128.08372 Da
Monoisotopic Mass: 0.7
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]+	129.09100	127.7
[M+Na]+	151.07294	137.5
[M+NH4]+	146.11754	135.0
[M+K]+	167.04688	132.8
[M-H]-	127.07644	126.4
[M+Na-2H]-	149.05839	130.7
[M]+	128.08317	128.4
[M]-	128.08427	128.4

Literature stripe

literature stripe

Patent stripe

patents stripe