CID 3879446

4,4,4-trifluoro-3-hydroxy-3-phenylbutanoic acid

Structural Information

Molecular Formula
C10H9F3O3
SMILES
C1=CC=C(C=C1)C(CC(=O)O)(C(F)(F)F)O
InChI
InChI=1S/C10H9F3O3/c11-10(12,13)9(16,6-8(14)15)7-4-2-1-3-5-7/h1-5,16H,6H2,(H,14,15)
InChIKey
YWGWRGLPYNFJRQ-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-hydroxy-3-phenylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

22
Patents

234.05038 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.05766 145.5
[M+Na]+ 257.03960 152.6
[M-H]- 233.04310 142.6
[M+NH4]+ 252.08420 161.7
[M+K]+ 273.01354 149.7
[M+H-H2O]+ 217.04764 138.2
[M+HCOO]- 279.04858 160.2
[M+CH3COO]- 293.06423 183.5
[M+Na-2H]- 255.02505 150.9
[M]+ 234.04983 140.3
[M]- 234.05093 140.3
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