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 151.3
[M+Na]+ 282.95824 164.3
[M-H]- 258.96174 153.2
[M+NH4]+ 278.00284 167.3
[M+K]+ 298.93218 156.3
[M+H-H2O]+ 242.96628 145.1
[M+HCOO]- 304.96722 158.5
[M+CH3COO]- 318.98287 163.2
[M+Na-2H]- 280.94369 151.2
[M]+ 259.96847 152.7
[M]- 259.96957 152.7
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.