CID 5400235

3-(4-fluorophenyl)-7-hydroxy-2-(trifluoromethyl)-4h-chromen-4-one

Structural Information

Molecular Formula
C16H8F4O3
SMILES
C1=CC(=CC=C1C2=C(OC3=C(C2=O)C=CC(=C3)O)C(F)(F)F)F
InChI
InChI=1S/C16H8F4O3/c17-9-3-1-8(2-4-9)13-14(22)11-6-5-10(21)7-12(11)23-15(13)16(18,19)20/h1-7,21H
InChIKey
ANVUHQNOKVPVAA-UHFFFAOYSA-N
Compound name
3-(4-fluorophenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

324.04095 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.04823 168.0
[M+Na]+ 347.03017 180.4
[M-H]- 323.03367 171.3
[M+NH4]+ 342.07477 181.8
[M+K]+ 363.00411 175.5
[M+H-H2O]+ 307.03821 157.4
[M+HCOO]- 369.03915 183.8
[M+CH3COO]- 383.05480 205.5
[M+Na-2H]- 345.01562 173.1
[M]+ 324.04040 165.9
[M]- 324.04150 165.9
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

patents stripe