CID 503945

Chembl289337

Structural Information

Molecular Formula

C₁₇H₁₆ClN₃S

SMILES

CC1=C(N(C(=N1)SC)NC2=CC(=CC=C2)Cl)C3=CC=CC=C3

InChI

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

InChIKey

RFKWMBJEXALQOL-UHFFFAOYSA-N

Compound name

N-(3-chlorophenyl)-4-methyl-2-methylsulfanyl-5-phenylimidazol-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 329.07535 Da
Monoisotopic Mass: 5.5
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]+	330.08263	175.1
[M+Na]+	352.06457	186.0
[M-H]-	328.06807	183.2
[M+NH4]+	347.10917	189.9
[M+K]+	368.03851	178.1
[M+H-H2O]+	312.07261	166.6
[M+HCOO]-	374.07355	189.5
[M+CH3COO]-	388.08920	186.7
[M+Na-2H]-	350.05002	175.5
[M]+	329.07480	179.8
[M]-	329.07590	179.8

Literature stripe

literature stripe

Patent stripe

patents stripe