CID 54677094

3-heptanoyl-4-hydroxy-2h-chromen-2-one

Structural Information

Molecular Formula
C16H18O4
SMILES
CCCCCCC(=O)C1=C(C2=CC=CC=C2OC1=O)O
InChI
InChI=1S/C16H18O4/c1-2-3-4-5-9-12(17)14-15(18)11-8-6-7-10-13(11)20-16(14)19/h6-8,10,18H,2-5,9H2,1H3
InChIKey
FGRHRQQUUCLZSZ-UHFFFAOYSA-N
Compound name
3-heptanoyl-4-hydroxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

274.1205 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.127776 161.3
[M+Na]+ 297.109718 169.6
[M-H]- 273.113224 165.3
[M+NH4]+ 292.154323 177.0
[M+K]+ 313.083658 167.0
[M+H-H2O]+ 257.117760 154.6
[M+HCOO]- 319.118701 181.2
[M+CH3COO]- 333.134351 198.4
[M+Na-2H]- 295.095166 166.2
[M]+ 274.11995142 166.2
[M]- 274.12104858 166.2
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