CID 23654174

Chembl474338

Structural Information

Molecular Formula
C13H9Cl2N3S
SMILES
C1=CN=CC=C1CSC2=NC3=CC(=C(C=C3N2)Cl)Cl
InChI
InChI=1S/C13H9Cl2N3S/c14-9-5-11-12(6-10(9)15)18-13(17-11)19-7-8-1-3-16-4-2-8/h1-6H,7H2,(H,17,18)
InChIKey
CXWLDXYCBQXFJM-UHFFFAOYSA-N
Compound name
5,6-dichloro-2-(pyridin-4-ylmethylsulfanyl)-1H-benzimidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

308.9894 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.99668 162.4
[M+Na]+ 331.97862 175.8
[M-H]- 307.98212 165.3
[M+NH4]+ 327.02322 177.9
[M+K]+ 347.95256 167.2
[M+H-H2O]+ 291.98666 155.4
[M+HCOO]- 353.98760 169.0
[M+CH3COO]- 368.00325 174.0
[M+Na-2H]- 329.96407 165.2
[M]+ 308.98885 168.2
[M]- 308.98995 168.2
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