CID 689061

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

Structural Information

Molecular Formula
C8H7ClN4S
SMILES
C1=CC(=CC=C1C2=NNC(=S)N2N)Cl
InChI
InChI=1S/C8H7ClN4S/c9-6-3-1-5(2-4-6)7-11-12-8(14)13(7)10/h1-4H,10H2,(H,12,14)
InChIKey
OBKJAIJYUZQJFR-UHFFFAOYSA-N
Compound name
4-amino-3-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

21
Patents

226.008 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.015276 144.9
[M+Na]+ 248.997218 157.2
[M-H]- 225.000724 147.3
[M+NH4]+ 244.041823 161.7
[M+K]+ 264.971158 150.0
[M+H-H2O]+ 209.005260 138.1
[M+HCOO]- 271.006201 157.4
[M+CH3COO]- 285.021851 157.4
[M+Na-2H]- 246.982666 146.4
[M]+ 226.00745142 145.2
[M]- 226.00854858 145.2
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

patents stripe