CID 53138486

5-(3,4-diethoxyphenyl)-3-[3-(1-methyl-1h-pyrazol-5-yl)phenyl]-1,2,4-oxadiazole

Structural Information

Molecular Formula

C₂₂H₂₂N₄O₃

SMILES

CCOC1=C(C=C(C=C1)C2=NC(=NO2)C3=CC=CC(=C3)C4=CC=NN4C)OCC

InChI

InChI=1S/C22H22N4O3/c1-4-27-19-10-9-17(14-20(19)28-5-2)22-24-21(25-29-22)16-8-6-7-15(13-16)18-11-12-23-26(18)3/h6-14H,4-5H2,1-3H3

InChIKey

GOHPTYLIINLDIP-UHFFFAOYSA-N

Compound name

5-(3,4-diethoxyphenyl)-3-[3-(2-methylpyrazol-3-yl)phenyl]-1,2,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 390.1692 Da
Monoisotopic Mass: 4.1
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]+	391.176476	192.2
[M+Na]+	413.158418	202.7
[M-H]-	389.161924	202.2
[M+NH4]+	408.203023	200.3
[M+K]+	429.132358	198.1
[M+H-H2O]+	373.166460	180.7
[M+HCOO]-	435.167401	213.4
[M+CH3COO]-	449.183051	203.1
[M+Na-2H]-	411.143866	192.1
[M]+	390.16865142	200.2
[M]-	390.16974858	200.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.