CID 165987267

Rac-(1r,4s,5s)-4-(3,4,5-trifluorophenyl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid

Structural Information

Molecular Formula
C12H9F3O3
SMILES
C1[C@@H]2[C@H]([C@]1(CO2)C3=CC(=C(C(=C3)F)F)F)C(=O)O
InChI
InChI=1S/C12H9F3O3/c13-6-1-5(2-7(14)10(6)15)12-3-8(18-4-12)9(12)11(16)17/h1-2,8-9H,3-4H2,(H,16,17)/t8-,9+,12-/m1/s1
InChIKey
YTUDKTBPCITDOD-VDDIYKPWSA-N
Compound name
(1R,4S,5S)-4-(3,4,5-trifluorophenyl)-2-oxabicyclo[2.1.1]hexane-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.05038 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.05766 155.6
[M+Na]+ 281.03960 164.3
[M-H]- 257.04310 156.7
[M+NH4]+ 276.08420 173.6
[M+K]+ 297.01354 164.2
[M+H-H2O]+ 241.04764 146.9
[M+HCOO]- 303.04858 168.7
[M+CH3COO]- 317.06423 198.0
[M+Na-2H]- 279.02505 159.1
[M]+ 258.04983 166.5
[M]- 258.05093 166.5
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.