CID 853539

Oprea1_465968

Structural Information

Molecular Formula

C₁₅H₁₃N₃S

SMILES

C1=CC=C(C=C1)C2=CN(C(=S)N2)C3=CC=C(C=C3)N

InChI

InChI=1S/C15H13N3S/c16-12-6-8-13(9-7-12)18-10-14(17-15(18)19)11-4-2-1-3-5-11/h1-10H,16H2,(H,17,19)

InChIKey

ZSXPZXNNLLYIBO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
Patents: 267.083 Da
Monoisotopic Mass: 2.4
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]+	268.09028	159.2
[M+Na]+	290.07222	174.0
[M+NH4]+	285.11682	168.0
[M+K]+	306.04616	165.8
[M-H]-	266.07572	165.2
[M+Na-2H]-	288.05767	169.1
[M]+	267.08245	163.5
[M]-	267.08355	163.5

Literature stripe

literature stripe

Patent stripe

patents stripe