CID 146050204

2413848-16-3

Structural Information

Molecular Formula
C13H11F3O2
SMILES
C1C[C@]2(C[C@@H]1[C@H]2C(=O)O)C3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C13H11F3O2/c14-8-3-7(4-9(15)11(8)16)13-2-1-6(5-13)10(13)12(17)18/h3-4,6,10H,1-2,5H2,(H,17,18)/t6-,10+,13+/m1/s1
InChIKey
HCXLOHHVQQDODZ-FZTXSHAMSA-N
Compound name
(1R,4R,5R)-1-(3,4,5-trifluorophenyl)bicyclo[2.1.1]hexane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

256.0711 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.07838 160.5
[M+Na]+ 279.06032 168.9
[M-H]- 255.06382 160.9
[M+NH4]+ 274.10492 179.9
[M+K]+ 295.03426 166.9
[M+H-H2O]+ 239.06836 151.3
[M+HCOO]- 301.06930 174.0
[M+CH3COO]- 315.08495 198.8
[M+Na-2H]- 277.04577 162.3
[M]+ 256.07055 169.6
[M]- 256.07165 169.6
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

No patent data available for this compound.