CID 5271207

Chembl162273

Structural Information

Molecular Formula

C₁₇H₂₂ClNO₂

SMILES

CC1=NOC(=C1)CCCCCCCOC2=CC=C(C=C2)Cl

InChI

InChI=1S/C17H22ClNO2/c1-14-13-17(21-19-14)7-5-3-2-4-6-12-20-16-10-8-15(18)9-11-16/h8-11,13H,2-7,12H2,1H3

InChIKey

ASDQNRRYFBSPCP-UHFFFAOYSA-N

Compound name

5-[7-(4-chlorophenoxy)heptyl]-3-methyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 307.1339 Da
Monoisotopic Mass: 5.5
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]+	308.14118	173.7
[M+Na]+	330.12312	181.5
[M-H]-	306.12662	179.0
[M+NH4]+	325.16772	188.7
[M+K]+	346.09706	177.1
[M+H-H2O]+	290.13116	165.7
[M+HCOO]-	352.13210	191.2
[M+CH3COO]-	366.14775	203.4
[M+Na-2H]-	328.10857	176.1
[M]+	307.13335	181.2
[M]-	307.13445	181.2

Literature stripe

literature stripe

Patent stripe

patents stripe