CID 3006090

Chembl557675

Structural Information

Molecular Formula

C₁₇H₁₆ClN₃S

SMILES

CCC1=C(N(C(=S)N1)NC2=CC(=CC=C2)Cl)C3=CC=CC=C3

InChI

InChI=1S/C17H16ClN3S/c1-2-15-16(12-7-4-3-5-8-12)21(17(22)19-15)20-14-10-6-9-13(18)11-14/h3-11,20H,2H2,1H3,(H,19,22)

InChIKey

IXRDXZITDYZFOF-UHFFFAOYSA-N

Compound name

3-(3-chloroanilino)-5-ethyl-4-phenyl-1H-imidazole-2-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 20
Patents: 329.07535 Da
Monoisotopic Mass: 4.9
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]+	330.08263	174.9
[M+Na]+	352.06457	185.6
[M-H]-	328.06807	181.6
[M+NH4]+	347.10917	189.0
[M+K]+	368.03851	176.2
[M+H-H2O]+	312.07261	166.9
[M+HCOO]-	374.07355	187.9
[M+CH3COO]-	388.08920	185.9
[M+Na-2H]-	350.05002	174.8
[M]+	329.07480	177.1
[M]-	329.07590	177.1

Literature stripe

literature stripe

Patent stripe

patents stripe