CID 5271169

Chembl165070

Structural Information

Molecular Formula

C₁₉H₂₆INO₂

SMILES

CCC1=C(C(=NO1)CC)CCCCCCOC2=CC(=CC=C2)I

InChI

InChI=1S/C19H26INO2/c1-3-18-17(19(4-2)23-21-18)12-7-5-6-8-13-22-16-11-9-10-15(20)14-16/h9-11,14H,3-8,12-13H2,1-2H3

InChIKey

XWGPLNZGQOZNJG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 427.10083 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]+	428.10811	190.5
[M+Na]+	450.09005	190.2
[M-H]-	426.09355	188.5
[M+NH4]+	445.13465	199.6
[M+K]+	466.06399	192.7
[M+H-H2O]+	410.09809	178.3
[M+HCOO]-	472.09903	206.6
[M+CH3COO]-	486.11468	216.5
[M+Na-2H]-	448.07550	179.3
[M]+	427.10028	194.1
[M]-	427.10138	194.1

Literature stripe

literature stripe

Patent stripe

patents stripe