CID 830137

3458-03-5

Structural Information

Molecular Formula
C6H5N5S
SMILES
C1=CN=C(C=N1)C2=NC(=S)NN2
InChI
InChI=1S/C6H5N5S/c12-6-9-5(10-11-6)4-3-7-1-2-8-4/h1-3H,(H2,9,10,11,12)
InChIKey
PYJDTGAKPZUJRF-UHFFFAOYSA-N
Compound name
5-pyrazin-2-yl-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

179.02657 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 180.03385 134.7
[M+Na]+ 202.01579 146.4
[M-H]- 178.01929 133.3
[M+NH4]+ 197.06039 149.2
[M+K]+ 217.98973 140.4
[M+H-H2O]+ 162.02383 126.7
[M+HCOO]- 224.02477 148.2
[M+CH3COO]- 238.04042 146.5
[M+Na-2H]- 200.00124 138.7
[M]+ 179.02602 132.7
[M]- 179.02712 132.7
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

patents stripe