CID 16637045

4-(4-ethoxyphenyl)-5-(pyrazin-2-yl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C14H13N5OS
SMILES
CCOC1=CC=C(C=C1)N2C(=NNC2=S)C3=NC=CN=C3
InChI
InChI=1S/C14H13N5OS/c1-2-20-11-5-3-10(4-6-11)19-13(17-18-14(19)21)12-9-15-7-8-16-12/h3-9H,2H2,1H3,(H,18,21)
InChIKey
HQYCHBCHCIQOLH-UHFFFAOYSA-N
Compound name
4-(4-ethoxyphenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.08408 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09136 167.3
[M+Na]+ 322.07330 178.8
[M-H]- 298.07680 170.5
[M+NH4]+ 317.11790 177.6
[M+K]+ 338.04724 171.2
[M+H-H2O]+ 282.08134 157.5
[M+HCOO]- 344.08228 181.3
[M+CH3COO]- 358.09793 177.8
[M+Na-2H]- 320.05875 168.9
[M]+ 299.08353 169.3
[M]- 299.08463 169.3
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.