CID 21789879

Brn 4514938

Structural Information

Molecular Formula
C13H11F3O3
SMILES
CC(=O)[C@H]1CC(=O)O[C@@H]1C2=CC(=CC=C2)C(F)(F)F
InChI
InChI=1S/C13H11F3O3/c1-7(17)10-6-11(18)19-12(10)8-3-2-4-9(5-8)13(14,15)16/h2-5,10,12H,6H2,1H3/t10-,12-/m1/s1
InChIKey
ADKAGOBKFIZRIC-ZYHUDNBSSA-N
Compound name
(4S,5S)-4-acetyl-5-[3-(trifluoromethyl)phenyl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.06604 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.07332 154.7
[M+Na]+ 295.05526 163.4
[M-H]- 271.05876 158.6
[M+NH4]+ 290.09986 171.6
[M+K]+ 311.02920 161.3
[M+H-H2O]+ 255.06330 146.8
[M+HCOO]- 317.06424 171.7
[M+CH3COO]- 331.07989 196.3
[M+Na-2H]- 293.04071 155.9
[M]+ 272.06549 151.5
[M]- 272.06659 151.5
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.