CID 43414

60722-23-8

Structural Information

Molecular Formula
C12H12O6
SMILES
C1C(OC2C=C(C=CC2C1=O)O)C(=O)OCC=O
InChI
InChI=1S/C12H12O6/c13-3-4-17-12(16)11-6-9(15)8-2-1-7(14)5-10(8)18-11/h1-3,5,8,10-11,14H,4,6H2
InChIKey
CLXOQAOAJMVUTK-UHFFFAOYSA-N
Compound name
2-oxoethyl 7-hydroxy-4-oxo-2,3,4a,8a-tetrahydrochromene-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.06339 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.070666 149.6
[M+Na]+ 275.052608 156.6
[M-H]- 251.056114 153.2
[M+NH4]+ 270.097213 165.7
[M+K]+ 291.026548 156.2
[M+H-H2O]+ 235.060650 143.6
[M+HCOO]- 297.061591 167.1
[M+CH3COO]- 311.077241 190.6
[M+Na-2H]- 273.038056 154.2
[M]+ 252.06284142 151.0
[M]- 252.06393858 151.0
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.