CID 2757789

51581-47-6

Structural Information

Molecular Formula

C₉H₇ClN₂S

SMILES

C1=CC=C(C(=C1)N2C=CNC2=S)Cl

InChI

InChI=1S/C9H7ClN2S/c10-7-3-1-2-4-8(7)12-6-5-11-9(12)13/h1-6H,(H,11,13)

InChIKey

XOCLHGYTLWVXQB-UHFFFAOYSA-N

Compound name

3-(2-chlorophenyl)-1H-imidazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 3
Patents: 210.00185 Da
Monoisotopic Mass: 2.1
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]+	211.009126	140.5
[M+Na]+	232.991068	152.4
[M-H]-	208.994574	144.4
[M+NH4]+	228.035673	159.7
[M+K]+	248.965008	145.8
[M+H-H2O]+	192.999110	134.4
[M+HCOO]-	255.000051	153.7
[M+CH3COO]-	269.015701	153.9
[M+Na-2H]-	230.976516	142.7
[M]+	210.00130142	142.0
[M]-	210.00239858	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe