CID 5271186

Chembl162652

Structural Information

Molecular Formula

C₁₆H₂₀ClNO₃

SMILES

CC1=NOC(=C1)CCCCCOC2=C(C=C(C=C2)OC)Cl

InChI

InChI=1S/C16H20ClNO3/c1-12-10-14(21-18-12)6-4-3-5-9-20-16-8-7-13(19-2)11-15(16)17/h7-8,10-11H,3-6,9H2,1-2H3

InChIKey

XLXJTIOHUOLQFL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 309.11316 Da
Monoisotopic Mass: 4.4
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]+	310.12044	171.6
[M+Na]+	332.10238	180.6
[M-H]-	308.10588	177.5
[M+NH4]+	327.14698	186.8
[M+K]+	348.07632	177.1
[M+H-H2O]+	292.11042	164.0
[M+HCOO]-	354.11136	189.7
[M+CH3COO]-	368.12701	203.6
[M+Na-2H]-	330.08783	174.0
[M]+	309.11261	180.6
[M]-	309.11371	180.6

Literature stripe

literature stripe

Patent stripe

patents stripe