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
(1S,5R)-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]+ 191.087816 138.6
[M+Na]+ 213.069758 146.1
[M-H]- 189.073264 137.4
[M+NH4]+ 208.114363 162.9
[M+K]+ 229.043698 143.3
[M+H-H2O]+ 173.077800 133.4
[M+HCOO]- 235.078741 153.6
[M+CH3COO]- 249.094391 180.1
[M+Na-2H]- 211.055206 141.4
[M]+ 190.07999142 132.6
[M]- 190.08108858 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