CID 3078368

Brn 6538998

Structural Information

Molecular Formula

C₂₁H₂₁ClFN₃O₂

SMILES

C1CN(CCN1CCC2=C(NC(=O)O2)C3=CC=C(C=C3)F)C4=CC(=CC=C4)Cl

InChI

InChI=1S/C21H21ClFN3O2/c22-16-2-1-3-18(14-16)26-12-10-25(11-13-26)9-8-19-20(24-21(27)28-19)15-4-6-17(23)7-5-15/h1-7,14H,8-13H2,(H,24,27)

InChIKey

SZPHVEWNGAHVKS-UHFFFAOYSA-N

Compound name

5-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-4-(4-fluorophenyl)-3H-1,3-oxazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 401.13065 Da
Monoisotopic Mass: 4.0
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]+	402.137926	195.9
[M+Na]+	424.119868	203.8
[M-H]-	400.123374	202.2
[M+NH4]+	419.164473	202.7
[M+K]+	440.093808	196.0
[M+H-H2O]+	384.127910	183.3
[M+HCOO]-	446.128851	204.9
[M+CH3COO]-	460.144501	203.8
[M+Na-2H]-	422.105316	193.7
[M]+	401.13010142	194.1
[M]-	401.13119858	194.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.