CID 16728777

Chembl244222

Structural Information

Molecular Formula

C₁₉H₂₄N₂OS

SMILES

CC1=CC(=NC=C1)N2C(SCC2=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C19H24N2OS/c1-12-2-3-20-16(4-12)21-17(22)11-23-18(21)19-8-13-5-14(9-19)7-15(6-13)10-19/h2-4,13-15,18H,5-11H2,1H3

InChIKey

DTANQDSROUTHIL-UHFFFAOYSA-N

Compound name

2-(1-adamantyl)-3-(4-methyl-2-pyridinyl)-1,3-thiazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 328.16095 Da
Monoisotopic Mass: 4.4
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]+	329.168226	170.5
[M+Na]+	351.150168	173.4
[M-H]-	327.153674	168.7
[M+NH4]+	346.194773	191.0
[M+K]+	367.124108	168.8
[M+H-H2O]+	311.158210	161.9
[M+HCOO]-	373.159151	170.1
[M+CH3COO]-	387.174801	177.3
[M+Na-2H]-	349.135616	175.0
[M]+	328.16040142	171.4
[M]-	328.16149858	171.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.