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

110
Patents

116.04734 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.054616 113.0
[M+Na]+ 139.036558 117.1
[M-H]- 115.040064 118.4
[M+NH4]+ 134.081163 131.1
[M+K]+ 155.010498 123.7
[M+H-H2O]+ 99.044600 108.7
[M+HCOO]- 161.045541 132.8
[M+CH3COO]- 175.061191 168.4
[M+Na-2H]- 137.022006 122.2
[M]+ 116.04679142 108.9
[M]- 116.04788858 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