CID 11449

Octane-2,3-dione

Structural Information

Molecular Formula

C₈H₁₄O₂

SMILES

CCCCCC(=O)C(=O)C

InChI

InChI=1S/C8H14O2/c1-3-4-5-6-8(10)7(2)9/h3-6H2,1-2H3

InChIKey

XCBBNTFYSLADTO-UHFFFAOYSA-N

Compound name

octane-2,3-dione

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 7
References: 2541
Patents: 142.09938 Da
Monoisotopic Mass: 1.5
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]+	143.106656	131.3
[M+Na]+	165.088598	137.9
[M-H]-	141.092104	131.5
[M+NH4]+	160.133203	152.9
[M+K]+	181.062538	137.8
[M+H-H2O]+	125.096640	126.8
[M+HCOO]-	187.097581	153.4
[M+CH3COO]-	201.113231	177.1
[M+Na-2H]-	163.074046	135.0
[M]+	142.09883142	133.6
[M]-	142.09992858	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe