CID 127657

Triclabendazole sulfoxide

Structural Information

Molecular Formula
C14H9Cl3N2O2S
SMILES
CS(=O)C1=NC2=CC(=C(C=C2N1)Cl)OC3=C(C(=CC=C3)Cl)Cl
InChI
InChI=1S/C14H9Cl3N2O2S/c1-22(20)14-18-9-5-8(16)12(6-10(9)19-14)21-11-4-2-3-7(15)13(11)17/h2-6H,1H3,(H,18,19)
InChIKey
GABQPFWIQFRJSE-UHFFFAOYSA-N
Compound name
6-chloro-5-(2,3-dichlorophenoxy)-2-methylsulfinyl-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

32
References

2
Patents

373.94504 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.95232 174.0
[M+Na]+ 396.93426 187.5
[M-H]- 372.93776 177.9
[M+NH4]+ 391.97886 188.5
[M+K]+ 412.90820 180.0
[M+H-H2O]+ 356.94230 168.8
[M+HCOO]- 418.94324 175.8
[M+CH3COO]- 432.95889 184.9
[M+Na-2H]- 394.91971 173.5
[M]+ 373.94449 182.2
[M]- 373.94559 182.2
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