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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.20262 161.3
[M+Na]+ 272.18456 163.3
[M-H]- 248.18806 149.6
[M+NH4]+ 267.22916 166.8
[M+K]+ 288.15850 157.5
[M+H-H2O]+ 232.19260 154.8
[M+HCOO]- 294.19354 164.6
[M+CH3COO]- 308.20919 165.2
[M+Na-2H]- 270.17001 165.7
[M]+ 249.19479 144.1
[M]- 249.19589 144.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.