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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	318.04625	168.7
[M+Na]+	340.02819	183.4
[M+NH4]+	335.07279	177.3
[M+K]+	356.00213	174.8
[M-H]-	316.03169	172.7
[M+Na-2H]-	338.01364	176.8
[M]+	317.03842	172.7
[M]-	317.03952	172.7

Literature stripe

literature stripe

Patent stripe

patents stripe