CID 1837070

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

Structural Information

Molecular Formula
C12H7Cl2N5S
SMILES
C1=CC(=C(C=C1Cl)Cl)N2C(=NNC2=S)C3=NC=CN=C3
InChI
InChI=1S/C12H7Cl2N5S/c13-7-1-2-10(8(14)5-7)19-11(17-18-12(19)20)9-6-15-3-4-16-9/h1-6H,(H,18,20)
InChIKey
HOWGCVBDTXQCTO-UHFFFAOYSA-N
Compound name
4-(2,4-dichlorophenyl)-3-pyrazin-2-yl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

322.97992 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.98720 166.2
[M+Na]+ 345.96914 179.8
[M-H]- 321.97264 168.8
[M+NH4]+ 341.01374 177.0
[M+K]+ 361.94308 170.7
[M+H-H2O]+ 305.97718 156.9
[M+HCOO]- 367.97812 170.5
[M+CH3COO]- 381.99377 176.6
[M+Na-2H]- 343.95459 166.6
[M]+ 322.97937 169.1
[M]- 322.98047 169.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.