CID 154809683

3-(2,2,2-trifluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C8H9F3O2
SMILES
C1C2(CC1(C2)C(=O)O)CC(F)(F)F
InChI
InChI=1S/C8H9F3O2/c9-8(10,11)4-6-1-7(2-6,3-6)5(12)13/h1-4H2,(H,12,13)
InChIKey
ZAGSLIAEWKWITG-UHFFFAOYSA-N
Compound name
3-(2,2,2-trifluoroethyl)bicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.05547 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06275 164.3
[M+Na]+ 217.04469 168.5
[M-H]- 193.04819 163.8
[M+NH4]+ 212.08929 169.4
[M+K]+ 233.01863 173.2
[M+H-H2O]+ 177.05273 150.7
[M+HCOO]- 239.05367 172.4
[M+CH3COO]- 253.06932 208.5
[M+Na-2H]- 215.03014 168.8
[M]+ 194.05492 185.4
[M]- 194.05602 185.4
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.