CID 14698919

61213-51-2

Structural Information

Molecular Formula

C₁₂H₁₁ClF₃NO

SMILES

C1C(CN(C1=O)C2=CC=CC(=C2)C(F)(F)F)CCl

InChI

InChI=1S/C12H11ClF3NO/c13-6-8-4-11(18)17(7-8)10-3-1-2-9(5-10)12(14,15)16/h1-3,5,8H,4,6-7H2

InChIKey

FFGXMINCIXVPOW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 12
Patents: 277.04813 Da
Monoisotopic Mass: 2.7
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]+	278.05541	156.7
[M+Na]+	300.03735	166.5
[M-H]-	276.04085	158.2
[M+NH4]+	295.08195	174.3
[M+K]+	316.01129	160.7
[M+H-H2O]+	260.04539	147.9
[M+HCOO]-	322.04633	169.3
[M+CH3COO]-	336.06198	195.5
[M+Na-2H]-	298.02280	157.6
[M]+	277.04758	153.5
[M]-	277.04868	153.5

Literature stripe

literature stripe

Patent stripe

patents stripe