CID 3086687

Brn 4764478

Structural Information

Molecular Formula

C₁₃H₁₃ClF₃NO₄S

SMILES

CCOC1CCC(=O)N1S(=O)(=O)C2=CC(=C(C=C2)Cl)C(F)(F)F

InChI

InChI=1S/C13H13ClF3NO4S/c1-2-22-12-6-5-11(19)18(12)23(20,21)8-3-4-10(14)9(7-8)13(15,16)17/h3-4,7,12H,2,5-6H2,1H3

InChIKey

SODWMIQNZDGMDF-UHFFFAOYSA-N

Compound name

1-[4-chloro-3-(trifluoromethyl)phenyl]sulfonyl-5-ethoxypyrrolidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 371.0206 Da
Monoisotopic Mass: 2.8
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]+	372.027876	175.9
[M+Na]+	394.009818	186.3
[M-H]-	370.013324	178.4
[M+NH4]+	389.054423	190.4
[M+K]+	409.983758	181.0
[M+H-H2O]+	354.017860	168.2
[M+HCOO]-	416.018801	182.7
[M+CH3COO]-	430.034451	208.4
[M+Na-2H]-	391.995266	175.0
[M]+	371.02005142	178.3
[M]-	371.02114858	178.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.