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]+ 191.08782 138.5
[M+Na]+ 213.06976 145.0
[M-H]- 189.07326 140.7
[M+NH4]+ 208.11436 156.8
[M+K]+ 229.04370 145.3
[M+H-H2O]+ 173.07780 129.7
[M+HCOO]- 235.07874 155.1
[M+CH3COO]- 249.09439 181.4
[M+Na-2H]- 211.05521 141.3
[M]+ 190.07999 141.3
[M]- 190.08109 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.