CID 16728773

Chembl397001

Structural Information

Molecular Formula

C₁₈H₂₂N₂OS

SMILES

C1C2CC3CC1CC(C2)(C3)C4N(C(=O)CS4)C5=CC=CC=N5

InChI

InChI=1S/C18H22N2OS/c21-16-11-22-17(20(16)15-3-1-2-4-19-15)18-8-12-5-13(9-18)7-14(6-12)10-18/h1-4,12-14,17H,5-11H2

InChIKey

KPBSGKRHFWAFNK-UHFFFAOYSA-N

Compound name

2-(1-adamantyl)-3-pyridin-2-yl-1,3-thiazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 314.1453 Da
Monoisotopic Mass: 4.1
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]+	315.152576	164.7
[M+Na]+	337.134518	167.4
[M-H]-	313.138024	162.9
[M+NH4]+	332.179123	185.6
[M+K]+	353.108458	163.0
[M+H-H2O]+	297.142560	156.1
[M+HCOO]-	359.143501	164.9
[M+CH3COO]-	373.159151	171.9
[M+Na-2H]-	335.119966	170.4
[M]+	314.14475142	165.1
[M]-	314.14584858	165.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.