CID 46856376

1,4-dioxepan-6-one

Structural Information

Molecular Formula

C₅H₈O₃

SMILES

C1COCC(=O)CO1

InChI

InChI=1S/C5H8O3/c6-5-3-7-1-2-8-4-5/h1-4H2

InChIKey

ZBEJPWPZAMESBJ-UHFFFAOYSA-N

Compound name

1,4-dioxepan-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 116.04734 Da
Monoisotopic Mass: -0.4
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]+	117.05462	121.4
[M+Na]+	139.03656	130.6
[M+NH4]+	134.08116	128.9
[M+K]+	155.01050	128.0
[M-H]-	115.04006	124.7
[M+Na-2H]-	137.02201	125.9
[M]+	116.04679	123.5
[M]-	116.04789	123.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe