CID 438963

Nsc687377

Structural Information

Molecular Formula
C12H24N12
SMILES
C1CNCN(CNCCNCN(CN1)C2=NC=NN2)C3=NC=NN3
InChI
InChI=1S/C12H24N12/c1-2-14-8-24(12-18-6-20-22-12)10-16-4-3-15-9-23(7-13-1)11-17-5-19-21-11/h5-6,13-16H,1-4,7-10H2,(H,17,19,21)(H,18,20,22)
InChIKey
AIOXIVMAMBAHBQ-UHFFFAOYSA-N
Compound name
3,10-bis(1H-1,2,4-triazol-5-yl)-1,3,5,8,10,12-hexazacyclotetradecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.2247 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.23198 173.6
[M+Na]+ 359.21392 177.1
[M-H]- 335.21742 162.0
[M+NH4]+ 354.25852 167.8
[M+K]+ 375.18786 169.6
[M+H-H2O]+ 319.22196 163.0
[M+HCOO]- 381.22290 171.2
[M+CH3COO]- 395.23855 174.4
[M+Na-2H]- 357.19937 171.0
[M]+ 336.22415 155.8
[M]- 336.22525 155.8
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.