CID 21328

6,8-dioxabicyclo[3.2.1]octan-7-one

Structural Information

Molecular Formula
C6H8O3
SMILES
C1CC2C(=O)OC(C1)O2
InChI
InChI=1S/C6H8O3/c7-6-4-2-1-3-5(8-4)9-6/h4-5H,1-3H2
InChIKey
FDTQYEHORIQWRC-UHFFFAOYSA-N
Compound name
6,8-dioxabicyclo[3.2.1]octan-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

128.04735 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.05463 121.5
[M+Na]+ 151.03657 132.1
[M+NH4]+ 146.08117 130.9
[M+K]+ 167.01051 129.4
[M-H]- 127.04007 124.6
[M+Na-2H]- 149.02202 123.4
[M]+ 128.04680 123.7
[M]- 128.04790 123.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe