CID 3007104

5-(3-ethyl-4-pyridyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C9H10N4S
SMILES
CCC1=C(C=CN=C1)C2=NC(=S)NN2
InChI
InChI=1S/C9H10N4S/c1-2-6-5-10-4-3-7(6)8-11-9(14)13-12-8/h3-5H,2H2,1H3,(H2,11,12,13,14)
InChIKey
ACFRLUSNVBYXQG-UHFFFAOYSA-N
Compound name
5-(3-ethyl-4-pyridinyl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

206.06262 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.069896 143.3
[M+Na]+ 229.051838 154.5
[M-H]- 205.055344 143.2
[M+NH4]+ 224.096443 158.5
[M+K]+ 245.025778 148.0
[M+H-H2O]+ 189.059880 135.7
[M+HCOO]- 251.060821 157.2
[M+CH3COO]- 265.076471 155.1
[M+Na-2H]- 227.037286 145.3
[M]+ 206.06207142 142.3
[M]- 206.06316858 142.3
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.