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]+ 195.062746 164.3
[M+Na]+ 217.044688 168.5
[M-H]- 193.048194 163.8
[M+NH4]+ 212.089293 169.4
[M+K]+ 233.018628 173.2
[M+H-H2O]+ 177.052730 150.7
[M+HCOO]- 239.053671 172.4
[M+CH3COO]- 253.069321 208.5
[M+Na-2H]- 215.030136 168.8
[M]+ 194.05492142 185.4
[M]- 194.05601858 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.