CID 68866

Lotrifen

Structural Information

Molecular Formula
C16H10ClN3
SMILES
C1=CC=C2C(=C1)C=CN3C2=NC(=N3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C16H10ClN3/c17-13-7-5-12(6-8-13)15-18-16-14-4-2-1-3-11(14)9-10-20(16)19-15/h1-10H
InChIKey
DGWUVKLBXCWNTA-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-[1,2,4]triazolo[5,1-a]isoquinoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

43
Patents

279.05634 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.06362 161.8
[M+Na]+ 302.04556 174.8
[M-H]- 278.04906 166.9
[M+NH4]+ 297.09016 178.4
[M+K]+ 318.01950 166.7
[M+H-H2O]+ 262.05360 152.0
[M+HCOO]- 324.05454 178.3
[M+CH3COO]- 338.07019 174.3
[M+Na-2H]- 300.03101 169.7
[M]+ 279.05579 165.9
[M]- 279.05689 165.9
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