CID 16073063

Chembl211165

Structural Information

Molecular Formula
C18H17ClN4S2
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=S)NC3=CC=CC=C3Cl)C
InChI
InChI=1S/C18H17ClN4S2/c1-12-7-9-14(10-8-12)23-13(2)21-22-18(23)25-11-17(24)20-16-6-4-3-5-15(16)19/h3-10H,11H2,1-2H3,(H,20,24)
InChIKey
IVBVOXUSCXRRAE-UHFFFAOYSA-N
Compound name
N-(2-chlorophenyl)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanethioamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

388.05832 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.06560 185.8
[M+Na]+ 411.04754 196.6
[M-H]- 387.05104 192.4
[M+NH4]+ 406.09214 197.3
[M+K]+ 427.02148 187.3
[M+H-H2O]+ 371.05558 177.8
[M+HCOO]- 433.05652 192.6
[M+CH3COO]- 447.07217 195.6
[M+Na-2H]- 409.03299 183.4
[M]+ 388.05777 190.8
[M]- 388.05887 190.8
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.