CID 218692

41215-89-8

Structural Information

Molecular Formula
C15H12ClN3OS
SMILES
C1=CC=C2C(=C1)NC(=N2)SCC(=O)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H12ClN3OS/c16-10-5-7-11(8-6-10)17-14(20)9-21-15-18-12-3-1-2-4-13(12)19-15/h1-8H,9H2,(H,17,20)(H,18,19)
InChIKey
YPKJBICYXBSDFT-UHFFFAOYSA-N
Compound name
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-chlorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

8
Patents

317.03897 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.04625 167.9
[M+Na]+ 340.02819 178.4
[M-H]- 316.03169 172.4
[M+NH4]+ 335.07279 183.3
[M+K]+ 356.00213 170.6
[M+H-H2O]+ 300.03623 160.8
[M+HCOO]- 362.03717 180.9
[M+CH3COO]- 376.05282 179.2
[M+Na-2H]- 338.01364 171.4
[M]+ 317.03842 172.4
[M]- 317.03952 172.4
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