CID 9543533

Oxocane-2,8-dione

Structural Information

Molecular Formula

C₇H₁₀O₃

SMILES

C1CCC(=O)OC(=O)CC1

InChI

InChI=1S/C7H10O3/c8-6-4-2-1-3-5-7(9)10-6/h1-5H2

InChIKey

ZJHUBLNWMCWUOV-UHFFFAOYSA-N

Compound name

oxocane-2,8-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1421
Patents: 142.06299 Da
Monoisotopic Mass: 0.8
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	139.8
[M+Na]+	165.052208	144.6
[M-H]-	141.055714	141.9
[M+NH4]+	160.096813	148.9
[M+K]+	181.026148	146.0
[M+H-H2O]+	125.060250	136.7
[M+HCOO]-	187.061191	149.2
[M+CH3COO]-	201.076841	217.2
[M+Na-2H]-	163.037656	141.2
[M]+	142.06244142	138.8
[M]-	142.06353858	138.8

Literature stripe

literature stripe

Patent stripe

patents stripe