CID 165696872

2-{bicyclo[2.2.1]heptan-2-yl}-2,2-difluoroacetic acid

Structural Information

Molecular Formula
C9H12F2O2
SMILES
C1CC2CC1CC2C(C(=O)O)(F)F
InChI
InChI=1S/C9H12F2O2/c10-9(11,8(12)13)7-4-5-1-2-6(7)3-5/h5-7H,1-4H2,(H,12,13)
InChIKey
ATANYOJJEYZRIZ-UHFFFAOYSA-N
Compound name
2-(2-bicyclo[2.2.1]heptanyl)-2,2-difluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.08054 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.087816 141.1
[M+Na]+ 213.069758 147.8
[M-H]- 189.073264 139.9
[M+NH4]+ 208.114363 165.0
[M+K]+ 229.043698 145.6
[M+H-H2O]+ 173.077800 136.3
[M+HCOO]- 235.078741 156.7
[M+CH3COO]- 249.094391 179.8
[M+Na-2H]- 211.055206 143.1
[M]+ 190.07999142 136.1
[M]- 190.08108858 136.1
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.