CID 513248

Schembl753319

Structural Information

Molecular Formula
C18H15FO4
SMILES
C1CC(=C(C(=O)C1)O)C(=O)C2=CC=C(O2)CC3=CC=C(C=C3)F
InChI
InChI=1S/C18H15FO4/c19-12-6-4-11(5-7-12)10-13-8-9-16(23-13)18(22)14-2-1-3-15(20)17(14)21/h4-9,21H,1-3,10H2
InChIKey
YQEBZPUMSKUIQU-UHFFFAOYSA-N
Compound name
3-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-2-hydroxycyclohex-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

314.09543 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10271 169.9
[M+Na]+ 337.08465 177.4
[M-H]- 313.08815 178.2
[M+NH4]+ 332.12925 184.0
[M+K]+ 353.05859 173.9
[M+H-H2O]+ 297.09269 161.8
[M+HCOO]- 359.09363 189.0
[M+CH3COO]- 373.10928 203.1
[M+Na-2H]- 335.07010 169.5
[M]+ 314.09488 168.8
[M]- 314.09598 168.8
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

patents stripe