CID 515983

Chembl96701

Structural Information

Molecular Formula

C₂₂H₂₅NO₃

SMILES

CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=CC(=CC=C3)OC

InChI

InChI=1S/C22H25NO3/c1-15-11-19(18-7-5-8-20(14-18)24-4)12-16(2)22(15)25-10-6-9-21-13-17(3)23-26-21/h5,7-8,11-14H,6,9-10H2,1-4H3

InChIKey

IAASJAKUJFDAPE-UHFFFAOYSA-N

Compound name

5-[3-[4-(3-methoxyphenyl)-2,6-dimethylphenoxy]propyl]-3-methyl-1,2-oxazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 351.18344 Da
Monoisotopic Mass: 5.4
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]+	352.190716	186.3
[M+Na]+	374.172658	195.1
[M-H]-	350.176164	196.1
[M+NH4]+	369.217263	198.9
[M+K]+	390.146598	191.6
[M+H-H2O]+	334.180700	177.0
[M+HCOO]-	396.181641	208.4
[M+CH3COO]-	410.197291	216.2
[M+Na-2H]-	372.158106	186.8
[M]+	351.18289142	193.6
[M]-	351.18398858	193.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.