CID 58880447

Oxocan-5-one

Structural Information

Molecular Formula

C₇H₁₂O₂

SMILES

C1CC(=O)CCCOC1

InChI

InChI=1S/C7H12O2/c8-7-3-1-5-9-6-2-4-7/h1-6H2

InChIKey

CPFWITMGMTXZQJ-UHFFFAOYSA-N

Compound name

oxocan-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 128.08372 Da
Monoisotopic Mass: 0.2
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	133.6
[M+Na]+	151.07294	137.2
[M+NH4]+	146.11754	136.7
[M+K]+	167.04688	137.2
[M-H]-	127.07644	134.7
[M+Na-2H]-	149.05839	137.2
[M]+	128.08317	134.3
[M]-	128.08427	134.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe