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
2
Annotation Hits

1
References

206
Patents

220.03473 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.042006 140.6
[M+Na]+ 243.023948 148.3
[M-H]- 219.027454 137.9
[M+NH4]+ 238.068553 157.4
[M+K]+ 258.997888 145.7
[M+H-H2O]+ 203.031990 133.1
[M+HCOO]- 265.032931 156.2
[M+CH3COO]- 279.048581 182.2
[M+Na-2H]- 241.009396 143.6
[M]+ 220.03418142 135.3
[M]- 220.03527858 135.3
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