CID 100532

2,6-heptanedione

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CC(=O)CCCC(=O)C

InChI

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

InChIKey

VAIFYHGFLAPCON-UHFFFAOYSA-N

Compound name

heptane-2,6-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 1273
Patents: 128.08372 Da
Monoisotopic Mass: -0.1
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]+	129.090996	126.6
[M+Na]+	151.072938	133.6
[M-H]-	127.076444	127.0
[M+NH4]+	146.117543	148.7
[M+K]+	167.046878	133.8
[M+H-H2O]+	111.080980	122.2
[M+HCOO]-	173.081921	149.0
[M+CH3COO]-	187.097571	174.0
[M+Na-2H]-	149.058386	130.8
[M]+	128.08317142	128.5
[M]-	128.08426858	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe