CID 588647

3,4-difluoromandelic acid

Structural Information

Molecular Formula
C8H6F2O3
SMILES
C1=CC(=C(C=C1C(C(=O)O)O)F)F
InChI
InChI=1S/C8H6F2O3/c9-5-2-1-4(3-6(5)10)7(11)8(12)13/h1-3,7,11H,(H,12,13)
InChIKey
BKHXODARAOCNDJ-UHFFFAOYSA-N
Compound name
2-(3,4-difluorophenyl)-2-hydroxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

71
Patents

188.0285 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.03578 138.3
[M+Na]+ 211.01772 147.8
[M+NH4]+ 206.06232 143.8
[M+K]+ 226.99166 144.1
[M-H]- 187.02122 135.4
[M+Na-2H]- 209.00317 141.6
[M]+ 188.02795 138.4
[M]- 188.02905 138.4
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