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

0
Patents

274.1205 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.12778 161.3
[M+Na]+ 297.10972 169.6
[M-H]- 273.11322 165.3
[M+NH4]+ 292.15432 177.0
[M+K]+ 313.08366 167.0
[M+H-H2O]+ 257.11776 154.6
[M+HCOO]- 319.11870 181.2
[M+CH3COO]- 333.13435 198.4
[M+Na-2H]- 295.09517 166.2
[M]+ 274.11995 166.2
[M]- 274.12105 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

No patent data available for this compound.