CID 5351036

5969-19-7

Structural Information

Molecular Formula
C15H16O5
SMILES
CCOC(=O)CCC1=C(C2=C(C=C(C=C2)O)OC1=O)C
InChI
InChI=1S/C15H16O5/c1-3-19-14(17)7-6-12-9(2)11-5-4-10(16)8-13(11)20-15(12)18/h4-5,8,16H,3,6-7H2,1-2H3
InChIKey
JFRVIXNRVMZXFB-UHFFFAOYSA-N
Compound name
ethyl 3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

25
Patents

276.09976 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10704 159.2
[M+Na]+ 299.08898 168.7
[M-H]- 275.09248 163.8
[M+NH4]+ 294.13358 175.1
[M+K]+ 315.06292 167.1
[M+H-H2O]+ 259.09702 152.7
[M+HCOO]- 321.09796 179.6
[M+CH3COO]- 335.11361 198.3
[M+Na-2H]- 297.07443 164.0
[M]+ 276.09921 165.5
[M]- 276.10031 165.5
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