CID 5271166

Chembl166318

Structural Information

Molecular Formula

C₂₀H₂₈ClNO₃

SMILES

CCC1=C(C(=NO1)CC)CCCCCCOC2=C(C=C(C=C2)OC)Cl

InChI

InChI=1S/C20H28ClNO3/c1-4-18-16(19(5-2)25-22-18)10-8-6-7-9-13-24-20-12-11-15(23-3)14-17(20)21/h11-12,14H,4-10,13H2,1-3H3

InChIKey

XLJSWLSZQJZQJZ-UHFFFAOYSA-N

Compound name

4-[6-(2-chloro-4-methoxyphenoxy)hexyl]-3,5-diethyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 6
Patents: 365.17578 Da
Monoisotopic Mass: 6.4
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]+	366.18306	190.2
[M+Na]+	388.16500	198.4
[M-H]-	364.16850	195.8
[M+NH4]+	383.20960	203.4
[M+K]+	404.13894	193.9
[M+H-H2O]+	348.17304	182.1
[M+HCOO]-	410.17398	206.9
[M+CH3COO]-	424.18963	216.6
[M+Na-2H]-	386.15045	189.8
[M]+	365.17523	201.1
[M]-	365.17633	201.1

Literature stripe

literature stripe

Patent stripe

patents stripe