CID 515980

Chembl94474

Structural Information

Molecular Formula

C₂₁H₂₃NO₂

SMILES

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

InChI

InChI=1S/C21H23NO2/c1-15-12-19(18-8-5-4-6-9-18)13-16(2)21(15)23-11-7-10-20-14-17(3)22-24-20/h4-6,8-9,12-14H,7,10-11H2,1-3H3

InChIKey

AZIPAVAEKCTJBC-UHFFFAOYSA-N

Compound name

5-[3-(2,6-dimethyl-4-phenylphenoxy)propyl]-3-methyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 321.17288 Da
Monoisotopic Mass: 5.4
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]+	322.180156	178.5
[M+Na]+	344.162098	187.0
[M-H]-	320.165604	188.0
[M+NH4]+	339.206703	192.2
[M+K]+	360.136038	183.0
[M+H-H2O]+	304.170140	169.4
[M+HCOO]-	366.171081	200.8
[M+CH3COO]-	380.186731	209.9
[M+Na-2H]-	342.147546	180.1
[M]+	321.17233142	183.6
[M]-	321.17342858	183.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.