CID 12729702

3-oxabicyclo[3.2.0]heptan-2-one

Structural Information

Molecular Formula
C6H8O2
SMILES
C1CC2C1COC2=O
InChI
InChI=1S/C6H8O2/c7-6-5-2-1-4(5)3-8-6/h4-5H,1-3H2
InChIKey
UJFCQYSTPCFCII-UHFFFAOYSA-N
Compound name
3-oxabicyclo[3.2.0]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

112.05243 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 113.05971 110.9
[M+Na]+ 135.04165 117.9
[M-H]- 111.04515 116.3
[M+NH4]+ 130.08625 128.8
[M+K]+ 151.01559 121.4
[M+H-H2O]+ 95.049690 102.7
[M+HCOO]- 157.05063 132.2
[M+CH3COO]- 171.06628 170.8
[M+Na-2H]- 133.02710 118.7
[M]+ 112.05188 119.3
[M]- 112.05298 119.3
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