CID 105427955

3,3-difluoro-2-methylbutanoic acid

Structural Information

Molecular Formula
C5H8F2O2
SMILES
CC(C(=O)O)C(C)(F)F
InChI
InChI=1S/C5H8F2O2/c1-3(4(8)9)5(2,6)7/h3H,1-2H3,(H,8,9)
InChIKey
UPSSYIZYZMXRTP-UHFFFAOYSA-N
Compound name
3,3-difluoro-2-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

138.04924 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.05652 123.7
[M+Na]+ 161.03846 131.3
[M-H]- 137.04196 120.4
[M+NH4]+ 156.08306 144.7
[M+K]+ 177.01240 131.2
[M+H-H2O]+ 121.04650 118.5
[M+HCOO]- 183.04744 141.4
[M+CH3COO]- 197.06309 172.0
[M+Na-2H]- 159.02391 127.9
[M]+ 138.04869 120.6
[M]- 138.04979 120.6
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