CID 588651

2,4-difluoromandelic acid

Structural Information

Molecular Formula
C8H6F2O3
SMILES
C1=CC(=C(C=C1F)F)C(C(=O)O)O
InChI
InChI=1S/C8H6F2O3/c9-4-1-2-5(6(10)3-4)7(11)8(12)13/h1-3,7,11H,(H,12,13)
InChIKey
RRRQFGNNRJHLNV-UHFFFAOYSA-N
Compound name
2-(2,4-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]+ 189.035776 132.9
[M+Na]+ 211.017718 141.5
[M-H]- 187.021224 131.9
[M+NH4]+ 206.062323 151.3
[M+K]+ 226.991658 139.2
[M+H-H2O]+ 171.025760 126.3
[M+HCOO]- 233.026701 151.6
[M+CH3COO]- 247.042351 177.9
[M+Na-2H]- 209.003166 135.7
[M]+ 188.02795142 129.5
[M]- 188.02904858 129.5
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