CID 470778

1,5,9-triazacyclododecane

Structural Information

Molecular Formula
C9H21N3
SMILES
C1CNCCCNCCCNC1
InChI
InChI=1S/C9H21N3/c1-4-10-6-2-8-12-9-3-7-11-5-1/h10-12H,1-9H2
InChIKey
VQFZKDXSJZVGDA-UHFFFAOYSA-N
Compound name
1,5,9-triazacyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

16
References

1920
Patents

171.17355 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 172.180826 143.1
[M+Na]+ 194.162768 144.0
[M-H]- 170.166274 134.4
[M+NH4]+ 189.207373 153.6
[M+K]+ 210.136708 141.3
[M+H-H2O]+ 154.170810 137.8
[M+HCOO]- 216.171751 152.0
[M+CH3COO]- 230.187401 149.5
[M+Na-2H]- 192.148216 145.8
[M]+ 171.17300142 126.0
[M]- 171.17409858 126.0
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