CID 91677

Flurochloridone

Structural Information

Molecular Formula

C₁₂H₁₀Cl₂F₃NO

SMILES

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

InChI

InChI=1S/C12H10Cl2F3NO/c13-5-7-6-18(11(19)10(7)14)9-3-1-2-8(4-9)12(15,16)17/h1-4,7,10H,5-6H2

InChIKey

OQZCSNDVOWYALR-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 39
References: 28559
Patents: 311.00916 Da
Monoisotopic Mass: 3.4
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]+	312.01644	162.5
[M+Na]+	333.99838	173.5
[M-H]-	310.00188	163.7
[M+NH4]+	329.04298	179.4
[M+K]+	349.97232	166.4
[M+H-H2O]+	294.00642	154.3
[M+HCOO]-	356.00736	170.0
[M+CH3COO]-	370.02301	201.0
[M+Na-2H]-	331.98383	162.1
[M]+	311.00861	160.8
[M]-	311.00971	160.8

Literature stripe

literature stripe

Patent stripe

patents stripe