CID 689099

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

Structural Information

Molecular Formula
C8H6ClN3S
SMILES
C1=CC(=CC=C1C2=NC(=S)NN2)Cl
InChI
InChI=1S/C8H6ClN3S/c9-6-3-1-5(2-4-6)7-10-8(13)12-11-7/h1-4H,(H2,10,11,12,13)
InChIKey
NHEHIODVWGKDFV-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

24
Patents

210.9971 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.004376 140.3
[M+Na]+ 233.986318 152.2
[M-H]- 209.989824 141.5
[M+NH4]+ 229.030923 157.3
[M+K]+ 249.960258 144.8
[M+H-H2O]+ 193.994360 133.8
[M+HCOO]- 255.995301 151.0
[M+CH3COO]- 270.010951 152.7
[M+Na-2H]- 231.971766 142.4
[M]+ 210.99655142 140.0
[M]- 210.99764858 140.0
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