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]+ 273.996676 154.9
[M+Na]+ 295.978618 168.0
[M-H]- 271.982124 157.0
[M+NH4]+ 291.023223 171.0
[M+K]+ 311.952558 160.0
[M+H-H2O]+ 255.986660 148.5
[M+HCOO]- 317.987601 161.1
[M+CH3COO]- 332.003251 166.8
[M+Na-2H]- 293.964066 154.2
[M]+ 272.98885142 158.5
[M]- 272.98994858 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