CID 698884

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

Structural Information

Molecular Formula
C10H10ClN3S
SMILES
CCN1C(=NNC1=S)C2=CC(=CC=C2)Cl
InChI
InChI=1S/C10H10ClN3S/c1-2-14-9(12-13-10(14)15)7-4-3-5-8(11)6-7/h3-6H,2H2,1H3,(H,13,15)
InChIKey
UDTJJANDABWLAI-UHFFFAOYSA-N
Compound name
3-(3-chlorophenyl)-4-ethyl-1H-1,2,4-triazole-5-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

33
Patents

239.0284 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.03568 149.0
[M+Na]+ 262.01762 161.3
[M-H]- 238.02112 151.6
[M+NH4]+ 257.06222 165.9
[M+K]+ 277.99156 154.3
[M+H-H2O]+ 222.02566 142.1
[M+HCOO]- 284.02660 160.5
[M+CH3COO]- 298.04225 161.5
[M+Na-2H]- 260.00307 149.8
[M]+ 239.02785 151.7
[M]- 239.02895 151.7
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