CID 5289613

3-carbethoxyumbeliferone

Structural Information

Molecular Formula
C12H10O5
SMILES
CCOC(=O)C1=CC2=C(C=C(C=C2)O)OC1=O
InChI
InChI=1S/C12H10O5/c1-2-16-11(14)9-5-7-3-4-8(13)6-10(7)17-12(9)15/h3-6,13H,2H2,1H3
InChIKey
IETDBZQIWIJQJG-UHFFFAOYSA-N
Compound name
ethyl 7-hydroxy-2-oxochromene-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

194
Patents

234.05283 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.060106 145.1
[M+Na]+ 257.042048 155.1
[M-H]- 233.045554 150.0
[M+NH4]+ 252.086653 162.5
[M+K]+ 273.015988 154.1
[M+H-H2O]+ 217.050090 139.1
[M+HCOO]- 279.051031 166.6
[M+CH3COO]- 293.066681 188.0
[M+Na-2H]- 255.027496 152.3
[M]+ 234.05228142 150.0
[M]- 234.05337858 150.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe