CID 567144

3,4-diamino-1,2,4-triazole

Structural Information

Molecular Formula
C2H5N5
SMILES
C1=NN=C(N1N)N
InChI
InChI=1S/C2H5N5/c3-2-6-5-1-7(2)4/h1H,4H2,(H2,3,6)
InChIKey
VVICLQXCPOEFTM-UHFFFAOYSA-N
Compound name
1,2,4-triazole-3,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

129
Patents

99.0545 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 100.061776 114.9
[M+Na]+ 122.043718 124.5
[M-H]- 98.047224 114.5
[M+NH4]+ 117.088323 135.0
[M+K]+ 138.017658 123.5
[M+H-H2O]+ 82.051760 107.3
[M+HCOO]- 144.052701 139.4
[M+CH3COO]- 158.068351 168.1
[M+Na-2H]- 120.029166 122.4
[M]+ 99.05395142 111.4
[M]- 99.05504858 111.4
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