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]+ 143.03389 117.3
[M+Na]+ 165.01583 124.2
[M-H]- 141.01933 123.5
[M+NH4]+ 160.06043 136.9
[M+K]+ 180.98977 129.7
[M+H-H2O]+ 125.02387 114.6
[M+HCOO]- 187.02481 136.5
[M+CH3COO]- 201.04046 131.9
[M+Na-2H]- 163.00128 127.6
[M]+ 142.02606 117.3
[M]- 142.02716 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.