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

literature stripe

Patent stripe

patents stripe