CID 164593

4-(trifluoromethyl)mandelic acid

Structural Information

Molecular Formula
C9H7F3O3
SMILES
C1=CC(=CC=C1C(C(=O)O)O)C(F)(F)F
InChI
InChI=1S/C9H7F3O3/c10-9(11,12)6-3-1-5(2-4-6)7(13)8(14)15/h1-4,7,13H,(H,14,15)
InChIKey
SDGXYUQKJPFLDG-UHFFFAOYSA-N
Compound name
2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

195
Patents

220.03473 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.04201 148.3
[M+Na]+ 243.02395 155.7
[M+NH4]+ 238.06855 152.4
[M+K]+ 258.99789 152.8
[M-H]- 219.02745 143.2
[M+Na-2H]- 241.00940 150.5
[M]+ 220.03418 147.4
[M]- 220.03528 147.4
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