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]+ 253.07067 149.6
[M+Na]+ 275.05261 156.6
[M-H]- 251.05611 153.2
[M+NH4]+ 270.09721 165.7
[M+K]+ 291.02655 156.2
[M+H-H2O]+ 235.06065 143.6
[M+HCOO]- 297.06159 167.1
[M+CH3COO]- 311.07724 190.6
[M+Na-2H]- 273.03806 154.2
[M]+ 252.06284 151.0
[M]- 252.06394 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.