CID 5322253

137460-59-4

Structural Information

Molecular Formula
C16H9F3O4
SMILES
C1=CC=C(C=C1)OC2=C(OC3=C(C2=O)C=CC(=C3)O)C(F)(F)F
InChI
InChI=1S/C16H9F3O4/c17-16(18,19)15-14(22-10-4-2-1-3-5-10)13(21)11-7-6-9(20)8-12(11)23-15/h1-8,20H
InChIKey
FDXSCZFRCZEOGP-UHFFFAOYSA-N
Compound name
7-hydroxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

2
Patents

322.0453 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.05258 167.5
[M+Na]+ 345.03452 178.7
[M-H]- 321.03802 171.8
[M+NH4]+ 340.07912 181.0
[M+K]+ 361.00846 174.9
[M+H-H2O]+ 305.04256 157.5
[M+HCOO]- 367.04350 184.6
[M+CH3COO]- 381.05915 203.6
[M+Na-2H]- 343.01997 174.1
[M]+ 322.04475 167.6
[M]- 322.04585 167.6
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