CID 5276699

Schembl15059737

Structural Information

Molecular Formula

C₁₃H₁₇N₅O₂

SMILES

CN1CCN(CC1)CN2C(=O)OC(=N2)C3=CC=NC=C3

InChI

InChI=1S/C13H17N5O2/c1-16-6-8-17(9-7-16)10-18-13(19)20-12(15-18)11-2-4-14-5-3-11/h2-5H,6-10H2,1H3

InChIKey

SWBZLPAWEAFWOG-UHFFFAOYSA-N

Compound name

3-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazol-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 275.1382 Da
Monoisotopic Mass: 0.5
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]+	276.14548	164.7
[M+Na]+	298.12742	173.0
[M-H]-	274.13092	168.3
[M+NH4]+	293.17202	173.9
[M+K]+	314.10136	169.5
[M+H-H2O]+	258.13546	153.0
[M+HCOO]-	320.13640	179.8
[M+CH3COO]-	334.15205	174.7
[M+Na-2H]-	296.11287	167.3
[M]+	275.13765	163.5
[M]-	275.13875	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe