CID 105471922

4,4-difluoro-3-(3-fluorophenyl)butanoic acid

Structural Information

Molecular Formula
C10H9F3O2
SMILES
C1=CC(=CC(=C1)F)C(CC(=O)O)C(F)F
InChI
InChI=1S/C10H9F3O2/c11-7-3-1-2-6(4-7)8(10(12)13)5-9(14)15/h1-4,8,10H,5H2,(H,14,15)
InChIKey
NKGYAJUMBGKQGE-UHFFFAOYSA-N
Compound name
4,4-difluoro-3-(3-fluorophenyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.05547 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.06275 142.3
[M+Na]+ 241.04469 149.3
[M-H]- 217.04819 140.6
[M+NH4]+ 236.08929 159.7
[M+K]+ 257.01863 146.8
[M+H-H2O]+ 201.05273 134.0
[M+HCOO]- 263.05367 159.4
[M+CH3COO]- 277.06932 186.9
[M+Na-2H]- 239.03014 143.2
[M]+ 218.05492 137.8
[M]- 218.05602 137.8
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

No patent data available for this compound.