CID 16727912

Chembl214349

Structural Information

Molecular Formula

C₁₂H₁₁N₃O₂S

SMILES

C1=CC(=CC=C1CCNC2=C(C(=O)NS2)C#N)O

InChI

InChI=1S/C12H11N3O2S/c13-7-10-11(17)15-18-12(10)14-6-5-8-1-3-9(16)4-2-8/h1-4,14,16H,5-6H2,(H,15,17)

InChIKey

SKYUFTPOUPLUMH-UHFFFAOYSA-N

Compound name

5-[2-(4-hydroxyphenyl)ethylamino]-3-oxo-1,2-thiazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 261.0572 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]+	262.06448	163.3
[M+Na]+	284.04642	174.1
[M-H]-	260.04992	166.2
[M+NH4]+	279.09102	177.9
[M+K]+	300.02036	168.1
[M+H-H2O]+	244.05446	149.9
[M+HCOO]-	306.05540	177.7
[M+CH3COO]-	320.07105	201.6
[M+Na-2H]-	282.03187	163.9
[M]+	261.05665	158.8
[M]-	261.05775	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe