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: 1414
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]+	143.070266	127.6
[M+Na]+	165.052208	134.7
[M-H]-	141.055714	128.1
[M+NH4]+	160.096813	149.0
[M+K]+	181.026148	135.2
[M+H-H2O]+	125.060250	123.3
[M+HCOO]-	187.061191	149.5
[M+CH3COO]-	201.076841	176.0
[M+Na-2H]-	163.037656	130.7
[M]+	142.06244142	129.7
[M]-	142.06353858	129.7

Literature stripe

literature stripe

Patent stripe

patents stripe