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

37
Patents

126.03169 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.03897 120.7
[M+Na]+ 149.02091 127.5
[M-H]- 125.02441 121.3
[M+NH4]+ 144.06551 139.5
[M+K]+ 164.99485 131.2
[M+H-H2O]+ 109.02895 113.0
[M+HCOO]- 171.02989 135.6
[M+CH3COO]- 185.04554 178.0
[M+Na-2H]- 147.00636 133.1
[M]+ 126.03114 133.3
[M]- 126.03224 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