CID 20080634

Oxepan-3-one

Structural Information

Molecular Formula

C₆H₁₀O₂

SMILES

C1CCOCC(=O)C1

InChI

InChI=1S/C6H10O2/c7-6-3-1-2-4-8-5-6/h1-5H2

InChIKey

YUIJSWMGTIISBE-UHFFFAOYSA-N

Compound name

oxepan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 103
Patents: 114.06808 Da
Monoisotopic Mass: 0.3
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]+	115.07536	120.6
[M+Na]+	137.05730	129.8
[M+NH4]+	132.10190	128.7
[M+K]+	153.03124	126.3
[M-H]-	113.06080	123.2
[M+Na-2H]-	135.04275	125.9
[M]+	114.06753	122.5
[M]-	114.06863	122.5

Literature stripe

literature stripe

Patent stripe

patents stripe