CID 81563

7144-22-1

Structural Information

Molecular Formula
C4H6N8
SMILES
C1(=NC2=NN=C(N2C(=N1)N)N)N
InChI
InChI=1S/C4H6N8/c5-1-8-2(6)12-3(7)10-11-4(12)9-1/h(H2,7,10)(H4,5,6,8,9,11)
InChIKey
KMZCSSCUBKHIJS-UHFFFAOYSA-N
Compound name
[1,2,4]triazolo[4,3-a][1,3,5]triazine-3,5,7-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

40
Patents

166.07155 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.07883 131.4
[M+Na]+ 189.06077 144.1
[M-H]- 165.06427 130.3
[M+NH4]+ 184.10537 147.3
[M+K]+ 205.03471 140.3
[M+H-H2O]+ 149.06881 122.9
[M+HCOO]- 211.06975 154.5
[M+CH3COO]- 225.08540 144.4
[M+Na-2H]- 187.04622 140.2
[M]+ 166.07100 129.6
[M]- 166.07210 129.6
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