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

4
Patents

262.04773 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.05501 152.6
[M+Na]+ 285.03695 165.3
[M+NH4]+ 280.08155 158.5
[M+K]+ 301.01089 161.5
[M-H]- 261.04045 153.9
[M+Na-2H]- 283.02240 156.4
[M]+ 262.04718 154.5
[M]- 262.04828 154.5
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