CID 12285

2,4,6-heptanetrione

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

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

InChI

InChI=1S/C7H10O3/c1-5(8)3-7(10)4-6(2)9/h3-4H2,1-2H3

InChIKey

CTHCTLCNUREAJV-UHFFFAOYSA-N

Compound name

heptane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1247
Patents: 142.06299 Da
Monoisotopic Mass: 0.3
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]+	143.07027	129.9
[M+Na]+	165.05221	138.9
[M+NH4]+	160.09681	136.2
[M+K]+	181.02615	135.5
[M-H]-	141.05571	127.5
[M+Na-2H]-	163.03766	131.9
[M]+	142.06244	130.1
[M]-	142.06354	130.1

Literature stripe

literature stripe

Patent stripe

patents stripe