CID 167727853

3,3-difluorospiro[3.4]octane-1-carboxylic acid

Structural Information

Molecular Formula
C9H12F2O2
SMILES
C1CCC2(C1)C(CC2(F)F)C(=O)O
InChI
InChI=1S/C9H12F2O2/c10-9(11)5-6(7(12)13)8(9)3-1-2-4-8/h6H,1-5H2,(H,12,13)
InChIKey
KRHMQWWKUDMWNJ-UHFFFAOYSA-N
Compound name
3,3-difluorospiro[3.4]octane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.08054 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.087816 138.5
[M+Na]+ 213.069758 145.0
[M-H]- 189.073264 140.7
[M+NH4]+ 208.114363 156.8
[M+K]+ 229.043698 145.3
[M+H-H2O]+ 173.077800 129.7
[M+HCOO]- 235.078741 155.1
[M+CH3COO]- 249.094391 181.4
[M+Na-2H]- 211.055206 141.3
[M]+ 190.07999142 141.3
[M]- 190.08108858 141.3
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.