CID 55301017

3-fluoro-3-methylbutanoic acid

Structural Information

Molecular Formula
C5H9FO2
SMILES
CC(C)(CC(=O)O)F
InChI
InChI=1S/C5H9FO2/c1-5(2,6)3-4(7)8/h3H2,1-2H3,(H,7,8)
InChIKey
TZEFNMZZMAAVNS-UHFFFAOYSA-N
Compound name
3-fluoro-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

120.058655 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 121.065931 121.5
[M+Na]+ 143.047873 129.3
[M-H]- 119.051379 119.6
[M+NH4]+ 138.092478 143.4
[M+K]+ 159.021813 129.2
[M+H-H2O]+ 103.055915 117.3
[M+HCOO]- 165.056856 141.3
[M+CH3COO]- 179.072506 168.3
[M+Na-2H]- 141.033321 127.6
[M]+ 120.05810642 120.4
[M]- 120.05920358 120.4
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