CID 22976

3-carbethoxy-6-carbomethoxycoumarin

Structural Information

Molecular Formula
C14H12O6
SMILES
CCOC(=O)C1=CC2=C(C=CC(=C2)C(=O)OC)OC1=O
InChI
InChI=1S/C14H12O6/c1-3-19-13(16)10-7-9-6-8(12(15)18-2)4-5-11(9)20-14(10)17/h4-7H,3H2,1-2H3
InChIKey
MKPQNROCYRZWNM-UHFFFAOYSA-N
Compound name
3-O-ethyl 6-O-methyl 2-oxochromene-3,6-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

276.0634 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.07068 155.4
[M+Na]+ 299.05262 164.8
[M-H]- 275.05612 161.4
[M+NH4]+ 294.09722 171.5
[M+K]+ 315.02656 164.9
[M+H-H2O]+ 259.06066 148.7
[M+HCOO]- 321.06160 177.1
[M+CH3COO]- 335.07725 198.2
[M+Na-2H]- 297.03807 161.0
[M]+ 276.06285 162.9
[M]- 276.06395 162.9
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.