CID 3791918

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

Structural Information

Molecular Formula
C8H5Cl2N3S
SMILES
C1=CC(=C(C=C1Cl)C2=NC(=S)NN2)Cl
InChI
InChI=1S/C8H5Cl2N3S/c9-4-1-2-6(10)5(3-4)7-11-8(14)13-12-7/h1-3H,(H2,11,12,13,14)
InChIKey
NMMKMPMKLSTYQX-UHFFFAOYSA-N
Compound name
5-(2,5-dichlorophenyl)-1,2-dihydro-1,2,4-triazole-3-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

244.95813 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.96541 146.0
[M+Na]+ 267.94735 158.7
[M-H]- 243.95085 146.8
[M+NH4]+ 262.99195 162.2
[M+K]+ 283.92129 150.4
[M+H-H2O]+ 227.95539 140.1
[M+HCOO]- 289.95633 151.4
[M+CH3COO]- 303.97198 157.8
[M+Na-2H]- 265.93280 146.6
[M]+ 244.95758 146.8
[M]- 244.95868 146.8
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.