CID 165667565

2728257-83-6

Structural Information

Molecular Formula
C13H11F3O3
SMILES
C1C2C(C1(CO2)C3=CC=C(C=C3)C(F)(F)F)C(=O)O
InChI
InChI=1S/C13H11F3O3/c14-13(15,16)8-3-1-7(2-4-8)12-5-9(19-6-12)10(12)11(17)18/h1-4,9-10H,5-6H2,(H,17,18)
InChIKey
XULQDDUFPUQNLZ-UHFFFAOYSA-N
Compound name
4-[4-(trifluoromethyl)phenyl]-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.06604 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07332 162.2
[M+Na]+ 295.05526 169.3
[M-H]- 271.05876 162.8
[M+NH4]+ 290.09986 179.3
[M+K]+ 311.02920 169.6
[M+H-H2O]+ 255.06330 153.6
[M+HCOO]- 317.06424 173.6
[M+CH3COO]- 331.07989 198.3
[M+Na-2H]- 293.04071 167.4
[M]+ 272.06549 172.2
[M]- 272.06659 172.2
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.