CID 52911204

3-fluoro-2-(fluoromethyl)-2-methylpropanoic acid

Structural Information

Molecular Formula
C5H8F2O2
SMILES
CC(CF)(CF)C(=O)O
InChI
InChI=1S/C5H8F2O2/c1-5(2-6,3-7)4(8)9/h2-3H2,1H3,(H,8,9)
InChIKey
CNMSTIBVHJXRIQ-UHFFFAOYSA-N
Compound name
3-fluoro-2-(fluoromethyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

138.04924 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.056516 124.1
[M+Na]+ 161.038458 131.9
[M-H]- 137.041964 120.7
[M+NH4]+ 156.083063 145.1
[M+K]+ 177.012398 131.3
[M+H-H2O]+ 121.046500 118.8
[M+HCOO]- 183.047441 142.7
[M+CH3COO]- 197.063091 171.1
[M+Na-2H]- 159.023906 129.5
[M]+ 138.04869142 121.7
[M]- 138.04978858 121.7
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