CID 50248

Triclabendazole

Structural Information

Molecular Formula
C14H9Cl3N2OS
SMILES
CSC1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl
InChI
InChI=1S/C14H9Cl3N2OS/c1-21-14-18-9-5-8(16)12(6-10(9)19-14)20-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
InChIKey
NQPDXQQQCQDHHW-UHFFFAOYSA-N
Compound name
6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfanyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

587
References

6509
Patents

357.9501 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 358.957376 172.4
[M+Na]+ 380.939318 186.3
[M-H]- 356.942824 176.0
[M+NH4]+ 375.983923 187.7
[M+K]+ 396.913258 178.1
[M+H-H2O]+ 340.947360 167.0
[M+HCOO]- 402.948301 174.7
[M+CH3COO]- 416.963951 183.5
[M+Na-2H]- 378.924766 172.6
[M]+ 357.94955142 180.3
[M]- 357.95064858 180.3
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