CID 3001228

Chembl47882

Structural Information

Molecular Formula
C20H19Cl2N5S2
SMILES
CN1C(=NN=C1SCC2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)NC(=S)NCC=C
InChI
InChI=1S/C20H19Cl2N5S2/c1-3-10-23-19(28)24-16-8-5-13(6-9-16)18-25-26-20(27(18)2)29-12-14-4-7-15(21)11-17(14)22/h3-9,11H,1,10,12H2,2H3,(H2,23,24,28)
InChIKey
QQXGLUFZFSSNBW-UHFFFAOYSA-N
Compound name
1-[4-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]phenyl]-3-prop-2-enylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

463.0459 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.05318 203.2
[M+Na]+ 486.03512 213.0
[M-H]- 462.03862 209.0
[M+NH4]+ 481.07972 212.0
[M+K]+ 502.00906 202.2
[M+H-H2O]+ 446.04316 195.3
[M+HCOO]- 508.04410 205.3
[M+CH3COO]- 522.05975 210.9
[M+Na-2H]- 484.02057 199.6
[M]+ 463.04535 208.7
[M]- 463.04645 208.7
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

No patent data available for this compound.