CID 53423926

2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one

Structural Information

Molecular Formula
C6H6O4
SMILES
C1C2C=CC(=O)OC(O1)O2
InChI
InChI=1S/C6H6O4/c7-5-2-1-4-3-8-6(9-4)10-5/h1-2,4,6H,3H2
InChIKey
CNCORSFTRQBDJQ-UHFFFAOYSA-N
Compound name
2,8,9-trioxabicyclo[4.2.1]non-4-en-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

142.02661 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.03389 126.0
[M+Na]+ 165.01583 135.1
[M+NH4]+ 160.06043 133.7
[M+K]+ 180.98977 134.7
[M-H]- 141.01933 129.4
[M+Na-2H]- 163.00128 127.7
[M]+ 142.02606 128.2
[M]- 142.02716 128.2
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

No patent data available for this compound.