CID 85544358

4-(chloromethyl)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

Structural Information

Molecular Formula

C₁₂H₁₁ClF₃NO₂

SMILES

C1C(C(C(=O)N1C2=CC=CC(=C2)C(F)(F)F)O)CCl

InChI

InChI=1S/C12H11ClF3NO2/c13-5-7-6-17(11(19)10(7)18)9-3-1-2-8(4-9)12(14,15)16/h1-4,7,10,18H,5-6H2

InChIKey

INRLFFVTHPXRNK-UHFFFAOYSA-N

Compound name

4-(chloromethyl)-3-hydroxy-1-[3-(trifluoromethyl)phenyl]pyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 293.04303 Da
Monoisotopic Mass: 2.1
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]+	294.050306	159.5
[M+Na]+	316.032248	169.6
[M-H]-	292.035754	160.1
[M+NH4]+	311.076853	176.0
[M+K]+	332.006188	163.5
[M+H-H2O]+	276.040290	151.3
[M+HCOO]-	338.041231	170.8
[M+CH3COO]-	352.056881	196.2
[M+Na-2H]-	314.017696	159.5
[M]+	293.04248142	156.2
[M]-	293.04357858	156.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.