CID 11207423

3,6,9,12,18-pentaazabicyclo[12.3.1]octadeca-1(18),14,16-triene

Structural Information

Molecular Formula

C₁₃H₂₃N₅

SMILES

C1CNCCNCC2=CC=CC(=N2)CNCCN1

InChI

InChI=1S/C13H23N5/c1-2-12-10-16-8-6-14-4-5-15-7-9-17-11-13(3-1)18-12/h1-3,14-17H,4-11H2

InChIKey

UJPWFBPXKOLBJT-UHFFFAOYSA-N

Compound name

3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 12
Patents: 249.19534 Da
Monoisotopic Mass: -1.4
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]+	250.202616	161.3
[M+Na]+	272.184558	163.3
[M-H]-	248.188064	149.6
[M+NH4]+	267.229163	166.8
[M+K]+	288.158498	157.5
[M+H-H2O]+	232.192600	154.8
[M+HCOO]-	294.193541	164.6
[M+CH3COO]-	308.209191	165.2
[M+Na-2H]-	270.170006	165.7
[M]+	249.19479142	144.1
[M]-	249.19588858	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe