CID 5271183

Chembl351383

Structural Information

Molecular Formula

C₁₉H₂₆ClNO₃

SMILES

CC1=NOC(=C1)CCCCCCCCOC2=C(C=C(C=C2)OC)Cl

InChI

InChI=1S/C19H26ClNO3/c1-15-13-17(24-21-15)9-7-5-3-4-6-8-12-23-19-11-10-16(22-2)14-18(19)20/h10-11,13-14H,3-9,12H2,1-2H3

InChIKey

OGQLSIWOBFDNFH-UHFFFAOYSA-N

Compound name

5-[8-(2-chloro-4-methoxyphenoxy)octyl]-3-methyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 351.16013 Da
Monoisotopic Mass: 6.0
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]+	352.16741	185.6
[M+Na]+	374.14935	193.3
[M-H]-	350.15285	191.0
[M+NH4]+	369.19395	199.1
[M+K]+	390.12329	189.0
[M+H-H2O]+	334.15739	177.4
[M+HCOO]-	396.15833	202.7
[M+CH3COO]-	410.17398	212.5
[M+Na-2H]-	372.13480	186.4
[M]+	351.15958	195.7
[M]-	351.16068	195.7

Literature stripe

literature stripe

Patent stripe

patents stripe