CID 22968

3-carbethoxy-6-carboxycoumarin

Structural Information

Molecular Formula
C13H10O6
SMILES
CCOC(=O)C1=CC2=C(C=CC(=C2)C(=O)O)OC1=O
InChI
InChI=1S/C13H10O6/c1-2-18-12(16)9-6-8-5-7(11(14)15)3-4-10(8)19-13(9)17/h3-6H,2H2,1H3,(H,14,15)
InChIKey
IQXJOXZOUPRTSS-UHFFFAOYSA-N
Compound name
3-ethoxycarbonyl-2-oxochromene-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

262.04773 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.055006 151.1
[M+Na]+ 285.036948 160.4
[M-H]- 261.040454 155.8
[M+NH4]+ 280.081553 166.9
[M+K]+ 301.010888 159.8
[M+H-H2O]+ 245.044990 144.8
[M+HCOO]- 307.045931 171.6
[M+CH3COO]- 321.061581 193.5
[M+Na-2H]- 283.022396 156.7
[M]+ 262.04718142 156.5
[M]- 262.04827858 156.5
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

patents stripe