CID 58901

Clazuril

Structural Information

Molecular Formula
C17H10Cl2N4O2
SMILES
C1=CC(=CC=C1C(C#N)C2=C(C=C(C=C2)N3C(=O)NC(=O)C=N3)Cl)Cl
InChI
InChI=1S/C17H10Cl2N4O2/c18-11-3-1-10(2-4-11)14(8-20)13-6-5-12(7-15(13)19)23-17(25)22-16(24)9-21-23/h1-7,9,14H,(H,22,24,25)
InChIKey
QUUTUGLQZLNABV-UHFFFAOYSA-N
Compound name
2-[2-chloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenyl]-2-(4-chlorophenyl)acetonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

504
Patents

372.01807 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.02535 182.1
[M+Na]+ 395.00729 194.9
[M-H]- 371.01079 183.9
[M+NH4]+ 390.05189 189.1
[M+K]+ 410.98123 185.1
[M+H-H2O]+ 355.01533 165.6
[M+HCOO]- 417.01627 188.0
[M+CH3COO]- 431.03192 189.7
[M+Na-2H]- 392.99274 183.5
[M]+ 372.01752 179.1
[M]- 372.01862 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