CID 10562483

Chembl334401

Structural Information

Molecular Formula
C13H9FO4
SMILES
C1=CC=C(C(=C1)C2=C(C(=C(C(=O)C=C2)O)O)O)F
InChI
InChI=1S/C13H9FO4/c14-9-4-2-1-3-7(9)8-5-6-10(15)12(17)13(18)11(8)16/h1-6H,(H3,15,16,17,18)
InChIKey
DZYVPAFFPONZJB-UHFFFAOYSA-N
Compound name
5-(2-fluorophenyl)-2,3,4-trihydroxycyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

248.0485 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.05578 146.2
[M+Na]+ 271.03772 154.5
[M-H]- 247.04122 150.4
[M+NH4]+ 266.08232 161.1
[M+K]+ 287.01166 156.0
[M+H-H2O]+ 231.04576 140.8
[M+HCOO]- 293.04670 165.7
[M+CH3COO]- 307.06235 189.1
[M+Na-2H]- 269.02317 149.2
[M]+ 248.04795 142.4
[M]- 248.04905 142.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.