CID 779634

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

Structural Information

Molecular Formula
C10H9Cl2N3S
SMILES
CCN1C(=NNC1=S)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C10H9Cl2N3S/c1-2-15-9(13-14-10(15)16)7-4-3-6(11)5-8(7)12/h3-5H,2H2,1H3,(H,14,16)
InChIKey
URGAJCLVURYCLJ-UHFFFAOYSA-N
Compound name
3-(2,4-dichlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

272.9894 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.99668 154.9
[M+Na]+ 295.97862 168.0
[M-H]- 271.98212 157.0
[M+NH4]+ 291.02322 171.0
[M+K]+ 311.95256 160.0
[M+H-H2O]+ 255.98666 148.5
[M+HCOO]- 317.98760 161.1
[M+CH3COO]- 332.00325 166.8
[M+Na-2H]- 293.96407 154.2
[M]+ 272.98885 158.5
[M]- 272.98995 158.5
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

patents stripe