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

11
Patents

176.06488 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.07216 160.9
[M+Na]+ 199.05410 165.1
[M-H]- 175.05760 161.5
[M+NH4]+ 194.09870 166.5
[M+K]+ 215.02804 170.1
[M+H-H2O]+ 159.06214 148.1
[M+HCOO]- 221.06308 169.8
[M+CH3COO]- 235.07873 206.9
[M+Na-2H]- 197.03955 166.0
[M]+ 176.06433 183.1
[M]- 176.06543 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