CID 5273031

Chembl81184

Structural Information

Molecular Formula

C₂₀H₂₅N₃O₃

SMILES

CC1=CC(=CC(=C1OCCCC2=CC(=NO2)C)C)C3=NOC(=N3)C(C)C

InChI

InChI=1S/C20H25N3O3/c1-12(2)20-21-19(23-26-20)16-9-13(3)18(14(4)10-16)24-8-6-7-17-11-15(5)22-25-17/h9-12H,6-8H2,1-5H3

InChIKey

OHCYEOQTIAJBBZ-UHFFFAOYSA-N

Compound name

3-[3,5-dimethyl-4-[3-(3-methyl-1,2-oxazol-5-yl)propoxy]phenyl]-5-propan-2-yl-1,2,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 355.1896 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]+	356.196876	186.4
[M+Na]+	378.178818	196.6
[M-H]-	354.182324	195.1
[M+NH4]+	373.223423	196.8
[M+K]+	394.152758	194.6
[M+H-H2O]+	338.186860	177.4
[M+HCOO]-	400.187801	206.7
[M+CH3COO]-	414.203451	216.5
[M+Na-2H]-	376.164266	185.0
[M]+	355.18905142	196.2
[M]-	355.19014858	196.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.