CID 3791997

4-amino-5-(2,5-dichlorophenyl)-4h-1,2,4-triazole-3-thiol

Structural Information

Molecular Formula
C8H6Cl2N4S
SMILES
C1=CC(=C(C=C1Cl)C2=NNC(=S)N2N)Cl
InChI
InChI=1S/C8H6Cl2N4S/c9-4-1-2-6(10)5(3-4)7-12-13-8(15)14(7)11/h1-3H,11H2,(H,13,15)
InChIKey
DSCXMYPOTJOLEZ-UHFFFAOYSA-N
Compound name
4-amino-3-(2,5-dichlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.96902 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.97630 153.4
[M+Na]+ 282.95824 167.9
[M+NH4]+ 278.00284 161.4
[M+K]+ 298.93218 160.4
[M-H]- 258.96174 155.7
[M+Na-2H]- 280.94369 159.7
[M]+ 259.96847 157.0
[M]- 259.96957 157.0
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.