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

4
Patents

256.0711 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.078376 176.4
[M+Na]+ 279.060318 181.2
[M-H]- 255.063824 178.1
[M+NH4]+ 274.104923 179.6
[M+K]+ 295.034258 184.8
[M+H-H2O]+ 239.068360 160.9
[M+HCOO]- 301.069301 184.5
[M+CH3COO]- 315.084951 217.0
[M+Na-2H]- 277.045766 180.2
[M]+ 256.07055142 197.6
[M]- 256.07164858 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