CID 16728770

Chembl243807

Structural Information

Molecular Formula

C₂₀H₂₂N₂OS

SMILES

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

InChI

InChI=1S/C20H22N2OS/c21-11-13-1-3-17(4-2-13)22-18(23)12-24-19(22)20-8-14-5-15(9-20)7-16(6-14)10-20/h1-4,14-16,19H,5-10,12H2

InChIKey

QCOHQBHMDROKQA-UHFFFAOYSA-N

Compound name

4-[2-(1-adamantyl)-4-oxo-1,3-thiazolidin-3-yl]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 338.1453 Da
Monoisotopic Mass: 4.5
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]+	339.152576	178.0
[M+Na]+	361.134518	186.0
[M-H]-	337.138024	178.0
[M+NH4]+	356.179123	197.7
[M+K]+	377.108458	173.2
[M+H-H2O]+	321.142560	165.5
[M+HCOO]-	383.143501	177.5
[M+CH3COO]-	397.159151	184.4
[M+Na-2H]-	359.119966	182.2
[M]+	338.14475142	174.4
[M]-	338.14584858	174.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.