CID 10732802

Chembl135195

Structural Information

Molecular Formula
C14H9F3O4
SMILES
C1=CC(=CC=C1C2=C(C(=C(C(=O)C=C2)O)O)O)C(F)(F)F
InChI
InChI=1S/C14H9F3O4/c15-14(16,17)8-3-1-7(2-4-8)9-5-6-10(18)12(20)13(21)11(9)19/h1-6H,(H3,18,19,20,21)
InChIKey
SGLUYNBBSDALPM-UHFFFAOYSA-N
Compound name
2,3,4-trihydroxy-5-[4-(trifluoromethyl)phenyl]cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

298.0453 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.05258 153.1
[M+Na]+ 321.03452 161.5
[M-H]- 297.03802 154.8
[M+NH4]+ 316.07912 166.1
[M+K]+ 337.00846 162.8
[M+H-H2O]+ 281.04256 146.3
[M+HCOO]- 343.04350 168.9
[M+CH3COO]- 357.05915 197.0
[M+Na-2H]- 319.01997 155.7
[M]+ 298.04475 147.0
[M]- 298.04585 147.0
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.