CID 16728771

Chembl395279

Structural Information

Molecular Formula

C₂₀H₂₅NO₂S

SMILES

COC1=CC=C(C=C1)N2C(SCC2=O)C34CC5CC(C3)CC(C5)C4

InChI

InChI=1S/C20H25NO2S/c1-23-17-4-2-16(3-5-17)21-18(22)12-24-19(21)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15,19H,6-12H2,1H3

InChIKey

BXHLUMGYFXQZGU-UHFFFAOYSA-N

Compound name

2-(1-adamantyl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 343.1606 Da
Monoisotopic Mass: 4.8
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]+	344.167876	174.1
[M+Na]+	366.149818	176.2
[M-H]-	342.153324	173.4
[M+NH4]+	361.194423	195.2
[M+K]+	382.123758	172.1
[M+H-H2O]+	326.157860	166.2
[M+HCOO]-	388.158801	174.6
[M+CH3COO]-	402.174451	181.0
[M+Na-2H]-	364.135266	178.7
[M]+	343.16005142	176.2
[M]-	343.16114858	176.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.