CID 5271185

Chembl350302

Structural Information

Molecular Formula

C₁₇H₂₂ClNO₃

SMILES

CC1=NOC(=C1)CCCCCCOC2=C(C=C(C=C2)OC)Cl

InChI

InChI=1S/C17H22ClNO3/c1-13-11-15(22-19-13)7-5-3-4-6-10-21-17-9-8-14(20-2)12-16(17)18/h8-9,11-12H,3-7,10H2,1-2H3

InChIKey

INABNIHAYZJHJI-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 323.1288 Da
Monoisotopic Mass: 4.9
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]+	324.13608	176.3
[M+Na]+	346.11802	184.9
[M-H]-	322.12152	182.1
[M+NH4]+	341.16262	190.9
[M+K]+	362.09196	181.1
[M+H-H2O]+	306.12606	168.5
[M+HCOO]-	368.12700	194.0
[M+CH3COO]-	382.14265	206.6
[M+Na-2H]-	344.10347	178.2
[M]+	323.12825	185.7
[M]-	323.12935	185.7

Literature stripe

literature stripe

Patent stripe

patents stripe