CID 6421776

Iroxanadine

Structural Information

Molecular Formula

C₁₄H₂₀N₄O

SMILES

C1CCN(CC1)CC2CONC(=N2)C3=CN=CC=C3

InChI

InChI=1S/C14H20N4O/c1-2-7-18(8-3-1)10-13-11-19-17-14(16-13)12-5-4-6-15-9-12/h4-6,9,13H,1-3,7-8,10-11H2,(H,16,17)

InChIKey

QWVRTSZDKPRPDF-UHFFFAOYSA-N

Compound name

5-(piperidin-1-ylmethyl)-3-pyridin-3-yl-5,6-dihydro-2H-1,2,4-oxadiazine

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 4689
Patents: 260.1637 Da
Monoisotopic Mass: 0.8
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]+	261.17098	163.9
[M+Na]+	283.15292	167.2
[M-H]-	259.15642	165.4
[M+NH4]+	278.19752	171.7
[M+K]+	299.12686	163.1
[M+H-H2O]+	243.16096	151.7
[M+HCOO]-	305.16190	174.5
[M+CH3COO]-	319.17755	171.5
[M+Na-2H]-	281.13837	168.3
[M]+	260.16315	155.5
[M]-	260.16425	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe