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]+ 259.057656 155.6
[M+Na]+ 281.039598 164.3
[M-H]- 257.043104 156.7
[M+NH4]+ 276.084203 173.6
[M+K]+ 297.013538 164.2
[M+H-H2O]+ 241.047640 146.9
[M+HCOO]- 303.048581 168.7
[M+CH3COO]- 317.064231 198.0
[M+Na-2H]- 279.025046 159.1
[M]+ 258.04983142 166.5
[M]- 258.05092858 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.