CID 3006077

Chembl564007

Structural Information

Molecular Formula

C₁₃H₁₄ClN₃S

SMILES

C1CCC2=C(C1)NC(=S)N2NC3=CC(=CC=C3)Cl

InChI

InChI=1S/C13H14ClN3S/c14-9-4-3-5-10(8-9)16-17-12-7-2-1-6-11(12)15-13(17)18/h3-5,8,16H,1-2,6-7H2,(H,15,18)

InChIKey

PFQAZUHFOSDFRQ-UHFFFAOYSA-N

Compound name

3-(3-chloroanilino)-4,5,6,7-tetrahydro-1H-benzimidazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 9
Patents: 279.0597 Da
Monoisotopic Mass: 3.5
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]+	280.06698	159.9
[M+Na]+	302.04892	169.5
[M-H]-	278.05242	163.7
[M+NH4]+	297.09352	176.9
[M+K]+	318.02286	161.7
[M+H-H2O]+	262.05696	153.2
[M+HCOO]-	324.05790	169.9
[M+CH3COO]-	338.07355	170.9
[M+Na-2H]-	300.03437	161.5
[M]+	279.05915	159.0
[M]-	279.06025	159.0

Literature stripe

literature stripe

Patent stripe

patents stripe