CID 5346920

84858-65-1

Structural Information

Molecular Formula
C16H9F3O3
SMILES
C1=CC=C(C=C1)C2=C(OC3=C(C2=O)C=CC(=C3)O)C(F)(F)F
InChI
InChI=1S/C16H9F3O3/c17-16(18,19)15-13(9-4-2-1-3-5-9)14(21)11-7-6-10(20)8-12(11)22-15/h1-8,20H
InChIKey
IPYFSMBIYHJJOL-UHFFFAOYSA-N
Compound name
7-hydroxy-3-phenyl-2-(trifluoromethyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

7
Patents

306.05038 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.05766 164.4
[M+Na]+ 329.03960 175.8
[M-H]- 305.04310 168.6
[M+NH4]+ 324.08420 178.6
[M+K]+ 345.01354 171.3
[M+H-H2O]+ 289.04764 154.6
[M+HCOO]- 351.04858 181.3
[M+CH3COO]- 365.06423 201.4
[M+Na-2H]- 327.02505 170.8
[M]+ 306.04983 163.0
[M]- 306.05093 163.0
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

patents stripe