CID 456389

Diclazuril

Structural Information

Molecular Formula
C17H9Cl3N4O2
SMILES
C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)Cl
InChI
InChI=1S/C17H9Cl3N4O2/c18-10-3-1-9(2-4-10)12(7-21)16-13(19)5-11(6-14(16)20)24-17(26)23-15(25)8-22-24/h1-6,8,12H,(H,23,25,26)
InChIKey
ZSZFUDFOPOMEET-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]acetonitrile
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

203
References

2618
Patents

405.9791 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.98638 185.5
[M+Na]+ 428.96832 198.8
[M-H]- 404.97182 186.5
[M+NH4]+ 424.01292 191.8
[M+K]+ 444.94226 189.1
[M+H-H2O]+ 388.97636 169.8
[M+HCOO]- 450.97730 186.7
[M+CH3COO]- 464.99295 192.5
[M+Na-2H]- 426.95377 185.5
[M]+ 405.97855 183.4
[M]- 405.97965 183.4
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