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

23
Patents

112.05243 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.05971 120.6
[M+Na]+ 135.04165 130.6
[M-H]- 111.04515 126.9
[M+NH4]+ 130.08625 138.4
[M+K]+ 151.01559 130.3
[M+H-H2O]+ 95.049690 115.2
[M+HCOO]- 157.05063 141.4
[M+CH3COO]- 171.06628 171.5
[M+Na-2H]- 133.02710 129.7
[M]+ 112.05188 122.3
[M]- 112.05298 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