CID 5494877

5,7-dihydroxy-6-propionyl-4-propyl-coumarin

Structural Information

Molecular Formula
C15H16O5
SMILES
CCCC1=CC(=O)OC2=C1C(=C(C(=C2)O)C(=O)CC)O
InChI
InChI=1S/C15H16O5/c1-3-5-8-6-12(18)20-11-7-10(17)14(9(16)4-2)15(19)13(8)11/h6-7,17,19H,3-5H2,1-2H3
InChIKey
QKLSIPDIAJICGF-UHFFFAOYSA-N
Compound name
5,7-dihydroxy-6-propanoyl-4-propylchromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

276.09976 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.10704 159.3
[M+Na]+ 299.08898 169.2
[M-H]- 275.09248 162.9
[M+NH4]+ 294.13358 174.6
[M+K]+ 315.06292 166.8
[M+H-H2O]+ 259.09702 153.2
[M+HCOO]- 321.09796 178.0
[M+CH3COO]- 335.11361 198.0
[M+Na-2H]- 297.07443 162.9
[M]+ 276.09921 164.3
[M]- 276.10031 164.3
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