CID 1544108

476483-85-9

Structural Information

Molecular Formula
C21H14Cl3N5OS
SMILES
C1=CC(=CC=C1N2C(=NN=C2SCC(=O)NC3=C(C=C(C=C3)Cl)Cl)C4=CC=NC=C4)Cl
InChI
InChI=1S/C21H14Cl3N5OS/c22-14-1-4-16(5-2-14)29-20(13-7-9-25-10-8-13)27-28-21(29)31-12-19(30)26-18-6-3-15(23)11-17(18)24/h1-11H,12H2,(H,26,30)
InChIKey
VOVSYEFSWDCJMS-UHFFFAOYSA-N
Compound name
2-[[4-(4-chlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4-dichlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.99847 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.00575 205.1
[M+Na]+ 511.98769 215.4
[M-H]- 487.99119 211.5
[M+NH4]+ 507.03229 210.7
[M+K]+ 527.96163 206.4
[M+H-H2O]+ 471.99573 194.1
[M+HCOO]- 533.99667 205.5
[M+CH3COO]- 548.01232 212.4
[M+Na-2H]- 509.97314 202.9
[M]+ 488.99792 211.1
[M]- 488.99902 211.1
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

No patent data available for this compound.