CID 7131577

1170455-92-1

Structural Information

Molecular Formula

C₁₃H₁₈N₄OS

SMILES

C1CN(CCN1)CCCC2=NC(=NO2)C3=CC=CS3

InChI

InChI=1S/C13H18N4OS/c1(7-17-8-5-14-6-9-17)4-12-15-13(16-18-12)11-3-2-10-19-11/h2-3,10,14H,1,4-9H2

InChIKey

QBRBMERSESJGMF-UHFFFAOYSA-N

Compound name

5-(3-piperazin-1-ylpropyl)-3-thiophen-2-yl-1,2,4-oxadiazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 278.12012 Da
Monoisotopic Mass: 1.6
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]+	279.127396	160.3
[M+Na]+	301.109338	168.4
[M-H]-	277.112844	164.5
[M+NH4]+	296.153943	173.1
[M+K]+	317.083278	164.8
[M+H-H2O]+	261.117380	151.6
[M+HCOO]-	323.118321	173.4
[M+CH3COO]-	337.133971	170.9
[M+Na-2H]-	299.094786	159.5
[M]+	278.11957142	160.5
[M]-	278.12066858	160.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.