CID 44139266

2,4,5-trifluoromandelic acid

Structural Information

Molecular Formula
C8H5F3O3
SMILES
C1=C(C(=CC(=C1F)F)F)C(C(=O)O)O
InChI
InChI=1S/C8H5F3O3/c9-4-2-6(11)5(10)1-3(4)7(12)8(13)14/h1-2,7,12H,(H,13,14)
InChIKey
KGSNZRPLTBOIQG-UHFFFAOYSA-N
Compound name
2-hydroxy-2-(2,4,5-trifluorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

206.01907 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.026346 134.9
[M+Na]+ 229.008288 144.4
[M-H]- 205.011794 132.8
[M+NH4]+ 224.052893 152.8
[M+K]+ 244.982228 141.7
[M+H-H2O]+ 189.016330 127.5
[M+HCOO]- 251.017271 152.4
[M+CH3COO]- 265.032921 182.0
[M+Na-2H]- 226.993736 136.3
[M]+ 206.01852142 130.6
[M]- 206.01961858 130.6
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

patents stripe