CID 96540

1,2,4-triazole-3,4,5-triamine hydrobromide

Structural Information

Molecular Formula
C2H6N6
SMILES
C1(=NN=C(N1N)N)N
InChI
InChI=1S/C2H6N6/c3-1-6-7-2(4)8(1)5/h5H2,(H2,3,6)(H2,4,7)
InChIKey
JJGGIYYGVKGMQZ-UHFFFAOYSA-N
Compound name
1,2,4-triazole-3,4,5-triamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

706
Patents

114.06539 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 115.07267 118.6
[M+Na]+ 137.05461 128.3
[M-H]- 113.05811 118.2
[M+NH4]+ 132.09921 137.7
[M+K]+ 153.02855 126.8
[M+H-H2O]+ 97.062650 110.8
[M+HCOO]- 159.06359 143.4
[M+CH3COO]- 173.07924 173.9
[M+Na-2H]- 135.04006 124.8
[M]+ 114.06484 113.8
[M]- 114.06594 113.8
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.