CID 16727895

Chembl212061

Structural Information

Molecular Formula

C₁₁H₁₅N₃OS

SMILES

C1CCC(CC1)CNC2=C(C(=O)NS2)C#N

InChI

InChI=1S/C11H15N3OS/c12-6-9-10(15)14-16-11(9)13-7-8-4-2-1-3-5-8/h8,13H,1-5,7H2,(H,14,15)

InChIKey

JCQMNQVFYHPALS-UHFFFAOYSA-N

Compound name

5-(cyclohexylmethylamino)-3-oxo-1,2-thiazole-4-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 237.09358 Da
Monoisotopic Mass: 2.9
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]+	238.10086	156.1
[M+Na]+	260.08280	164.7
[M-H]-	236.08630	159.4
[M+NH4]+	255.12740	172.1
[M+K]+	276.05674	159.4
[M+H-H2O]+	220.09084	142.7
[M+HCOO]-	282.09178	168.3
[M+CH3COO]-	296.10743	199.0
[M+Na-2H]-	258.06825	156.0
[M]+	237.09303	147.9
[M]-	237.09413	147.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.