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-ethylpyridin-4-yl)-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]+ 207.06990 143.3
[M+Na]+ 229.05184 154.5
[M-H]- 205.05534 143.2
[M+NH4]+ 224.09644 158.5
[M+K]+ 245.02578 148.0
[M+H-H2O]+ 189.05988 135.7
[M+HCOO]- 251.06082 157.2
[M+CH3COO]- 265.07647 155.1
[M+Na-2H]- 227.03729 145.3
[M]+ 206.06207 142.3
[M]- 206.06317 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.