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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	273.073316	154.7
[M+Na]+	295.055258	163.4
[M-H]-	271.058764	158.6
[M+NH4]+	290.099863	171.6
[M+K]+	311.029198	161.3
[M+H-H2O]+	255.063300	146.8
[M+HCOO]-	317.064241	171.7
[M+CH3COO]-	331.079891	196.3
[M+Na-2H]-	293.040706	155.9
[M]+	272.06549142	151.5
[M]-	272.06658858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.