CID 5494875

Schembl7155946

Structural Information

Molecular Formula
C15H16O5
SMILES
CCCC1=CC(=O)OC2=CC(=CC(=C12)O)OC(=O)CC
InChI
InChI=1S/C15H16O5/c1-3-5-9-6-14(18)20-12-8-10(19-13(17)4-2)7-11(16)15(9)12/h6-8,16H,3-5H2,1-2H3
InChIKey
WNGFRDTYRDBOSV-UHFFFAOYSA-N
Compound name
(5-hydroxy-2-oxo-4-propylchromen-7-yl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

276.09976 Da
Monoisotopic Mass

2.7
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