CID 515996

Chembl96661

Structural Information

Molecular Formula

C₂₁H₂₂FNO₂

SMILES

CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=CC=CC=C3F

InChI

InChI=1S/C21H22FNO2/c1-14-11-17(19-8-4-5-9-20(19)22)12-15(2)21(14)24-10-6-7-18-13-16(3)23-25-18/h4-5,8-9,11-13H,6-7,10H2,1-3H3

InChIKey

GQBIOJNGPSZGFC-UHFFFAOYSA-N

Compound name

5-[3-[4-(2-fluorophenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 339.16345 Da
Monoisotopic Mass: 5.5
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]+	340.170726	181.8
[M+Na]+	362.152668	191.3
[M-H]-	338.156174	190.3
[M+NH4]+	357.197273	194.9
[M+K]+	378.126608	186.8
[M+H-H2O]+	322.160710	171.8
[M+HCOO]-	384.161651	203.0
[M+CH3COO]-	398.177301	213.7
[M+Na-2H]-	360.138116	182.0
[M]+	339.16290142	186.3
[M]-	339.16399858	186.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.