CID 53425396

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

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

142.02661 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.033886 117.3
[M+Na]+ 165.015828 124.2
[M-H]- 141.019334 123.5
[M+NH4]+ 160.060433 136.9
[M+K]+ 180.989768 129.7
[M+H-H2O]+ 125.023870 114.6
[M+HCOO]- 187.024811 136.5
[M+CH3COO]- 201.040461 131.9
[M+Na-2H]- 163.001276 127.6
[M]+ 142.02606142 117.3
[M]- 142.02715858 117.3
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

No patent data available for this compound.