CID 5348723

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

Structural Information

Molecular Formula
C16H8ClF3O3
SMILES
C1=CC(=CC=C1C2=C(OC3=C(C2=O)C=CC(=C3)O)C(F)(F)F)Cl
InChI
InChI=1S/C16H8ClF3O3/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
LIVWZNRIYNUFRC-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

1
Patents

340.0114 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.018676 170.0
[M+Na]+ 363.000618 183.0
[M-H]- 339.004124 174.4
[M+NH4]+ 358.045223 184.1
[M+K]+ 378.974558 177.1
[M+H-H2O]+ 323.008660 161.0
[M+HCOO]- 385.009601 182.4
[M+CH3COO]- 399.025251 206.3
[M+Na-2H]- 360.986066 175.3
[M]+ 340.01085142 171.6
[M]- 340.01194858 171.6
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