CID 178200978

3,3,3-trifluoro-2-(4-phenoxyphenyl)propanoic acid

Structural Information

Molecular Formula
C15H11F3O3
SMILES
C1=CC=C(C=C1)OC2=CC=C(C=C2)C(C(=O)O)C(F)(F)F
InChI
InChI=1S/C15H11F3O3/c16-15(17,18)13(14(19)20)10-6-8-12(9-7-10)21-11-4-2-1-3-5-11/h1-9,13H,(H,19,20)
InChIKey
FMJSUIZLIJZNGE-UHFFFAOYSA-N
Compound name
3,3,3-trifluoro-2-(4-phenoxyphenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.06604 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.07332 162.2
[M+Na]+ 319.05526 169.0
[M-H]- 295.05876 163.6
[M+NH4]+ 314.09986 176.1
[M+K]+ 335.02920 165.3
[M+H-H2O]+ 279.06330 152.5
[M+HCOO]- 341.06424 178.7
[M+CH3COO]- 355.07989 198.5
[M+Na-2H]- 317.04071 165.1
[M]+ 296.06549 158.5
[M]- 296.06659 158.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.