CID 11457692

3-oxabicyclo[3.1.1]heptane-2,4-dione

Structural Information

Molecular Formula
C6H6O3
SMILES
C1C2CC1C(=O)OC2=O
InChI
InChI=1S/C6H6O3/c7-5-3-1-4(2-3)6(8)9-5/h3-4H,1-2H2
InChIKey
FUOFSQHOEZYEDA-UHFFFAOYSA-N
Compound name
3-oxabicyclo[3.1.1]heptane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

126.03169 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.038966 120.7
[M+Na]+ 149.020908 127.5
[M-H]- 125.024414 121.3
[M+NH4]+ 144.065513 139.5
[M+K]+ 164.994848 131.2
[M+H-H2O]+ 109.028950 113.0
[M+HCOO]- 171.029891 135.6
[M+CH3COO]- 185.045541 178.0
[M+Na-2H]- 147.006356 133.1
[M]+ 126.03114142 133.3
[M]- 126.03223858 133.3
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