CID 10718027

Chembl134327

Structural Information

Molecular Formula
C21H12F6O4
SMILES
C1=CC(=CC=C1C2=CC(=C(C(=O)C(=C2O)O)O)C3=CC=C(C=C3)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C21H12F6O4/c22-20(23,24)12-5-1-10(2-6-12)14-9-15(17(29)19(31)18(30)16(14)28)11-3-7-13(8-4-11)21(25,26)27/h1-9H,(H3,28,29,30,31)
InChIKey
ZCGPTEQUCLOKEG-UHFFFAOYSA-N
Compound name
2,3,7-trihydroxy-4,6-bis[4-(trifluoromethyl)phenyl]cyclohepta-2,4,6-trien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

442.06396 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.07124 186.9
[M+Na]+ 465.05318 196.0
[M-H]- 441.05668 188.2
[M+NH4]+ 460.09778 194.4
[M+K]+ 481.02712 195.8
[M+H-H2O]+ 425.06122 176.6
[M+HCOO]- 487.06216 197.1
[M+CH3COO]- 501.07781 223.1
[M+Na-2H]- 463.03863 186.5
[M]+ 442.06341 177.9
[M]- 442.06451 177.9
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.