CID 15559

Heptane-2,5-dione

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

CCC(=O)CCC(=O)C

InChI

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

InChIKey

HGRGPAAXHOTBAM-UHFFFAOYSA-N

Compound name

heptane-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 386
Patents: 128.08372 Da
Monoisotopic Mass: 0.0
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	126.6
[M+Na]+	151.07294	133.6
[M-H]-	127.07644	127.0
[M+NH4]+	146.11754	148.7
[M+K]+	167.04688	133.8
[M+H-H2O]+	111.08098	122.2
[M+HCOO]-	173.08192	149.0
[M+CH3COO]-	187.09757	174.0
[M+Na-2H]-	149.05839	130.8
[M]+	128.08317	128.5
[M]-	128.08427	128.5

Literature stripe

literature stripe

Patent stripe

patents stripe