CID 9543534

Oxonane-2,9-dione

Structural Information

Molecular Formula

C₈H₁₂O₃

SMILES

C1CCCC(=O)OC(=O)CC1

InChI

InChI=1S/C8H12O3/c9-7-5-3-1-2-4-6-8(10)11-7/h1-6H2

InChIKey

RMIBXGXWMDCYEK-UHFFFAOYSA-N

Compound name

oxonane-2,9-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1146
Patents: 156.07864 Da
Monoisotopic Mass: 1.3
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]+	157.08592	185.4
[M+Na]+	179.06786	187.8
[M-H]-	155.07136	185.6
[M+NH4]+	174.11246	185.8
[M+K]+	195.04180	185.6
[M+H-H2O]+	139.07590	177.1
[M+HCOO]-	201.07684	186.7
[M+CH3COO]-	215.09249	187.5
[M+Na-2H]-	177.05331	188.8
[M]+	156.07809	186.1
[M]-	156.07919	186.1

Literature stripe

literature stripe

Patent stripe

patents stripe