CID 3044237

56948-73-3

Structural Information

Molecular Formula

C₁₂H₁₂F₃NO₂

SMILES

CN1C(=O)CCC1(C2=CC(=CC=C2)C(F)(F)F)O

InChI

InChI=1S/C12H12F3NO2/c1-16-10(17)5-6-11(16,18)8-3-2-4-9(7-8)12(13,14)15/h2-4,7,18H,5-6H2,1H3

InChIKey

LAQHRWLJPYPTHH-UHFFFAOYSA-N

Compound name

5-hydroxy-1-methyl-5-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 259.082 Da
Monoisotopic Mass: 1.4
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]+	260.08928	152.6
[M+Na]+	282.07122	162.1
[M-H]-	258.07472	153.5
[M+NH4]+	277.11582	171.5
[M+K]+	298.04516	158.2
[M+H-H2O]+	242.07926	144.6
[M+HCOO]-	304.08020	168.7
[M+CH3COO]-	318.09585	190.8
[M+Na-2H]-	280.05667	155.2
[M]+	259.08145	147.3
[M]-	259.08255	147.3

Literature stripe

literature stripe

Patent stripe

patents stripe