CID 90385783

3-oxabicyclo[4.1.0]heptan-5-one

Structural Information

Molecular Formula
C6H8O2
SMILES
C1C2C1C(=O)COC2
InChI
InChI=1S/C6H8O2/c7-6-3-8-2-4-1-5(4)6/h4-5H,1-3H2
InChIKey
VPHHXXHZFKDQOU-UHFFFAOYSA-N
Compound name
3-oxabicyclo[4.1.0]heptan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

112.05243 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.059706 120.6
[M+Na]+ 135.041648 130.6
[M-H]- 111.045154 126.9
[M+NH4]+ 130.086253 138.4
[M+K]+ 151.015588 130.3
[M+H-H2O]+ 95.049690 115.2
[M+HCOO]- 157.050631 141.4
[M+CH3COO]- 171.066281 171.5
[M+Na-2H]- 133.027096 129.7
[M]+ 112.05188142 122.3
[M]- 112.05297858 122.3
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