CID 89686412

1447942-37-1

Structural Information

Molecular Formula
C9H12F2O2
SMILES
C1C[C@H]2CC(C[C@@H]1C2(F)F)C(=O)O
InChI
InChI=1S/C9H12F2O2/c10-9(11)6-1-2-7(9)4-5(3-6)8(12)13/h5-7H,1-4H2,(H,12,13)/t5?,6-,7+
InChIKey
LIPBXIBHSQTLEK-DGUCWDHESA-N
Compound name
(1R,5S)-8,8-difluorobicyclo[3.2.1]octane-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

13
Patents

190.08054 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.08782 138.6
[M+Na]+ 213.06976 146.1
[M-H]- 189.07326 137.4
[M+NH4]+ 208.11436 162.9
[M+K]+ 229.04370 143.3
[M+H-H2O]+ 173.07780 133.4
[M+HCOO]- 235.07874 153.6
[M+CH3COO]- 249.09439 180.1
[M+Na-2H]- 211.05521 141.4
[M]+ 190.07999 132.6
[M]- 190.08109 132.6
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