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

literature stripe

Patent stripe

patents stripe