CID 5271204

Chembl350041

Structural Information

Molecular Formula

C₁₈H₂₄ClNO₂

SMILES

CC1=CC(=C(C=C1)OCCCCCCCC2=CC(=NO2)C)Cl

InChI

InChI=1S/C18H24ClNO2/c1-14-9-10-18(17(19)12-14)21-11-7-5-3-4-6-8-16-13-15(2)20-22-16/h9-10,12-13H,3-8,11H2,1-2H3

InChIKey

UFKBWLIQUBHQSZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 321.14957 Da
Monoisotopic Mass: 5.9
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]+	322.15685	178.3
[M+Na]+	344.13879	186.6
[M-H]-	320.14229	183.8
[M+NH4]+	339.18339	193.1
[M+K]+	360.11273	182.0
[M+H-H2O]+	304.14683	170.5
[M+HCOO]-	366.14777	195.5
[M+CH3COO]-	380.16342	207.5
[M+Na-2H]-	342.12424	179.5
[M]+	321.14902	186.6
[M]-	321.15012	186.6

Literature stripe

literature stripe

Patent stripe

patents stripe