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: 108
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	114.8
[M+Na]+	137.05730	118.6
[M-H]-	113.06080	119.5
[M+NH4]+	132.10190	134.3
[M+K]+	153.03124	123.6
[M+H-H2O]+	97.065340	110.6
[M+HCOO]-	159.06628	135.0
[M+CH3COO]-	173.08193	169.1
[M+Na-2H]-	135.04275	122.6
[M]+	114.06753	109.1
[M]-	114.06863	109.1

Literature stripe

literature stripe

Patent stripe

patents stripe