CID 3005521

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

Structural Information

Molecular Formula
C12H9N5S
SMILES
C1=CC=C(C=C1)N2C(=NNC2=S)C3=NC=CN=C3
InChI
InChI=1S/C12H9N5S/c18-12-16-15-11(10-8-13-6-7-14-10)17(12)9-4-2-1-3-5-9/h1-8H,(H,16,18)
InChIKey
XOOAGBKDTUZPRC-UHFFFAOYSA-N
Compound name
4-phenyl-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

255.05786 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.06514 155.0
[M+Na]+ 278.04708 166.9
[M-H]- 254.05058 158.1
[M+NH4]+ 273.09168 167.0
[M+K]+ 294.02102 159.3
[M+H-H2O]+ 238.05512 145.5
[M+HCOO]- 300.05606 169.5
[M+CH3COO]- 314.07171 166.3
[M+Na-2H]- 276.03253 158.3
[M]+ 255.05731 154.7
[M]- 255.05841 154.7
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

No patent data available for this compound.