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]+ 207.02635 134.9
[M+Na]+ 229.00829 144.4
[M-H]- 205.01179 132.8
[M+NH4]+ 224.05289 152.8
[M+K]+ 244.98223 141.7
[M+H-H2O]+ 189.01633 127.5
[M+HCOO]- 251.01727 152.4
[M+CH3COO]- 265.03292 182.0
[M+Na-2H]- 226.99374 136.3
[M]+ 206.01852 130.6
[M]- 206.01962 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