CID 20577247

Sodium 2,2-difluoro-3-methylbutanoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

138.04924 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.056516 123.7
[M+Na]+ 161.038458 131.3
[M-H]- 137.041964 120.4
[M+NH4]+ 156.083063 144.7
[M+K]+ 177.012398 131.2
[M+H-H2O]+ 121.046500 118.5
[M+HCOO]- 183.047441 141.4
[M+CH3COO]- 197.063091 172.0
[M+Na-2H]- 159.023906 127.9
[M]+ 138.04869142 120.6
[M]- 138.04978858 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

No literature data available for this compound.

Patent stripe

patents stripe