CID 118941236

3-(1,1-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C8H10F2O2
SMILES
CC(C12CC(C1)(C2)C(=O)O)(F)F
InChI
InChI=1S/C8H10F2O2/c1-6(9,10)8-2-7(3-8,4-8)5(11)12/h2-4H2,1H3,(H,11,12)
InChIKey
WFODSJKTDGDWBD-UHFFFAOYSA-N
Compound name
3-(1,1-difluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

176.06488 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.072156 160.9
[M+Na]+ 199.054098 165.1
[M-H]- 175.057604 161.5
[M+NH4]+ 194.098703 166.5
[M+K]+ 215.028038 170.1
[M+H-H2O]+ 159.062140 148.1
[M+HCOO]- 221.063081 169.8
[M+CH3COO]- 235.078731 206.9
[M+Na-2H]- 197.039546 166.0
[M]+ 176.06433142 183.1
[M]- 176.06542858 183.1
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

patents stripe