CID 513246

Schembl755341

Structural Information

Molecular Formula
C17H11FO5
SMILES
C1=CC(=CC=C1CC2=CC=C(O2)C(=O)C3=C(C(=O)C=CO3)O)F
InChI
InChI=1S/C17H11FO5/c18-11-3-1-10(2-4-11)9-12-5-6-14(23-12)16(21)17-15(20)13(19)7-8-22-17/h1-8,20H,9H2
InChIKey
OZJRWQMNFLJBRI-UHFFFAOYSA-N
Compound name
2-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-3-hydroxypyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

314.05905 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.06633 167.3
[M+Na]+ 337.04827 177.2
[M-H]- 313.05177 177.2
[M+NH4]+ 332.09287 180.2
[M+K]+ 353.02221 175.3
[M+H-H2O]+ 297.05631 159.3
[M+HCOO]- 359.05725 188.8
[M+CH3COO]- 373.07290 202.1
[M+Na-2H]- 335.03372 170.0
[M]+ 314.05850 170.8
[M]- 314.05960 170.8
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.