CID 22974

6468-78-6

Structural Information

Molecular Formula
C13H8O6
SMILES
COC(=O)C1=CC2=C(C=C1)OC(=O)C(=C2)C(=O)C=O
InChI
InChI=1S/C13H8O6/c1-18-12(16)7-2-3-11-8(4-7)5-9(10(15)6-14)13(17)19-11/h2-6H,1H3
InChIKey
GNEHPDSPEQGVLW-UHFFFAOYSA-N
Compound name
methyl 3-oxaldehydoyl-2-oxochromene-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.03207 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.039346 148.7
[M+Na]+ 283.021288 158.8
[M-H]- 259.024794 154.9
[M+NH4]+ 278.065893 165.3
[M+K]+ 298.995228 158.5
[M+H-H2O]+ 243.029330 142.3
[M+HCOO]- 305.030271 171.0
[M+CH3COO]- 319.045921 195.1
[M+Na-2H]- 281.006736 154.9
[M]+ 260.03152142 155.3
[M]- 260.03261858 155.3
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.