CID 45090800

3-bromo-1h-1,2,4-triazol-5-amine

Structural Information

Molecular Formula
C2H3BrN4
SMILES
C1(=NNC(=N1)Br)N
InChI
InChI=1S/C2H3BrN4/c3-1-5-2(4)7-6-1/h(H3,4,5,6,7)
InChIKey
FSHPUEUAQIHNFD-UHFFFAOYSA-N
Compound name
5-bromo-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

66
Patents

161.95412 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.961396 120.8
[M+Na]+ 184.943338 134.0
[M-H]- 160.946844 122.3
[M+NH4]+ 179.987943 141.9
[M+K]+ 200.917278 123.1
[M+H-H2O]+ 144.951380 119.6
[M+HCOO]- 206.952321 141.1
[M+CH3COO]- 220.967971 172.5
[M+Na-2H]- 182.928786 129.5
[M]+ 161.95357142 135.9
[M]- 161.95466858 135.9
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