CID 3068390

Brn 4530319

Structural Information

Molecular Formula

C₁₅H₁₂ClN₃OS

SMILES

C1=CC=C2C(=C1)NC(=N2)SC(=O)CNC3=CC=C(C=C3)Cl

InChI

InChI=1S/C15H12ClN3OS/c16-10-5-7-11(8-6-10)17-9-14(20)21-15-18-12-3-1-2-4-13(12)19-15/h1-8,17H,9H2,(H,18,19)

InChIKey

MXSABFCCEXTIRH-UHFFFAOYSA-N

Compound name

S-(1H-benzimidazol-2-yl) 2-(4-chloroanilino)ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 317.03897 Da
Monoisotopic Mass: 4.5
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]+	318.046246	167.9
[M+Na]+	340.028188	178.4
[M-H]-	316.031694	172.4
[M+NH4]+	335.072793	183.3
[M+K]+	356.002128	170.6
[M+H-H2O]+	300.036230	160.8
[M+HCOO]-	362.037171	180.9
[M+CH3COO]-	376.052821	179.2
[M+Na-2H]-	338.013636	171.4
[M]+	317.03842142	172.4
[M]-	317.03951858	172.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.