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

117
Patents

116.04734 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.05462 113.0
[M+Na]+ 139.03656 117.1
[M-H]- 115.04006 118.4
[M+NH4]+ 134.08116 131.1
[M+K]+ 155.01050 123.7
[M+H-H2O]+ 99.044600 108.7
[M+HCOO]- 161.04554 132.8
[M+CH3COO]- 175.06119 168.4
[M+Na-2H]- 137.02201 122.2
[M]+ 116.04679 108.9
[M]- 116.04789 108.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe