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: 37
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]+	129.090996	137.8
[M+Na]+	151.072938	142.1
[M-H]-	127.076444	139.8
[M+NH4]+	146.117543	147.1
[M+K]+	167.046878	143.6
[M+H-H2O]+	111.080980	134.7
[M+HCOO]-	173.081921	147.0
[M+CH3COO]-	187.097571	216.2
[M+Na-2H]-	149.058386	139.6
[M]+	128.08317142	136.3
[M]-	128.08426858	136.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe