CID 150915893

3-[3-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1-carboxylic acid

Structural Information

Molecular Formula
C13H11F3O2
SMILES
C1C2(CC1(C2)C(=O)O)C3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C13H11F3O2/c14-13(15,16)9-3-1-2-8(4-9)11-5-12(6-11,7-11)10(17)18/h1-4H,5-7H2,(H,17,18)
InChIKey
LCZKKPFWJLFEFJ-UHFFFAOYSA-N
Compound name
3-[3-(trifluoromethyl)phenyl]bicyclo[1.1.1]pentane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

256.0711 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.07838 176.4
[M+Na]+ 279.06032 181.2
[M-H]- 255.06382 178.1
[M+NH4]+ 274.10492 179.6
[M+K]+ 295.03426 184.8
[M+H-H2O]+ 239.06836 160.9
[M+HCOO]- 301.06930 184.5
[M+CH3COO]- 315.08495 217.0
[M+Na-2H]- 277.04577 180.2
[M]+ 256.07055 197.6
[M]- 256.07165 197.6
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