CID 138987792

Rac-(1r,4r,5r)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one

Structural Information

Molecular Formula
C8H9F3O2
SMILES
C1[C@@H]2CC(=O)[C@H]1C[C@@]2(C(F)(F)F)O
InChI
InChI=1S/C8H9F3O2/c9-8(10,11)7(13)3-4-1-5(7)2-6(4)12/h4-5,13H,1-3H2/t4-,5-,7-/m1/s1
InChIKey
BNXFZNFZZZHCGD-WYDQCIBASA-N
Compound name
(1R,4R,5R)-5-hydroxy-5-(trifluoromethyl)bicyclo[2.2.1]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

194.05547 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 195.06275 137.5
[M+Na]+ 217.04469 147.1
[M-H]- 193.04819 135.8
[M+NH4]+ 212.08929 163.7
[M+K]+ 233.01863 144.1
[M+H-H2O]+ 177.05273 133.0
[M+HCOO]- 239.05367 153.5
[M+CH3COO]- 253.06932 178.8
[M+Na-2H]- 215.03014 141.4
[M]+ 194.05492 132.3
[M]- 194.05602 132.3
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.