CID 513247

Schembl755559

Structural Information

Molecular Formula
C18H13FO5
SMILES
CC1=CC(=O)C(=C(O1)C(=O)C2=CC=C(O2)CC3=CC=C(C=C3)F)O
InChI
InChI=1S/C18H13FO5/c1-10-8-14(20)16(21)18(23-10)17(22)15-7-6-13(24-15)9-11-2-4-12(19)5-3-11/h2-8,21H,9H2,1H3
InChIKey
DONNZBUKHHIXCJ-UHFFFAOYSA-N
Compound name
2-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-3-hydroxy-6-methylpyran-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

328.0747 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.08198 172.0
[M+Na]+ 351.06392 182.3
[M-H]- 327.06742 182.1
[M+NH4]+ 346.10852 184.6
[M+K]+ 367.03786 180.3
[M+H-H2O]+ 311.07196 164.0
[M+HCOO]- 373.07290 193.0
[M+CH3COO]- 387.08855 206.3
[M+Na-2H]- 349.04937 173.5
[M]+ 328.07415 176.2
[M]- 328.07525 176.2
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