CID 59745

Letrazuril

Structural Information

Molecular Formula
C17H9Cl2FN4O2
SMILES
C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2Cl)N3C(=O)NC(=O)C=N3)Cl)F
InChI
InChI=1S/C17H9Cl2FN4O2/c18-13-5-11(24-17(26)23-15(25)8-22-24)6-14(19)16(13)12(7-21)9-1-3-10(20)4-2-9/h1-6,8,12H,(H,23,25,26)
InChIKey
XQKYUBTUOHHNDV-UHFFFAOYSA-N
Compound name
2-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-fluorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

1350
Patents

390.00867 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.015946 182.4
[M+Na]+ 412.997888 195.9
[M-H]- 389.001394 183.3
[M+NH4]+ 408.042493 189.0
[M+K]+ 428.971828 186.0
[M+H-H2O]+ 373.005930 165.3
[M+HCOO]- 435.006871 187.5
[M+CH3COO]- 449.022521 189.9
[M+Na-2H]- 410.983336 182.8
[M]+ 390.00812142 179.1
[M]- 390.00921858 179.1
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