CID 135415613

Chembl3247971

Structural Information

Molecular Formula

C₁₃H₁₈N₂OS

SMILES

C1C2CC3CC1CC(C2)(C3)N=C4NC(=O)CS4

InChI

InChI=1S/C13H18N2OS/c16-11-7-17-12(14-11)15-13-4-8-1-9(5-13)3-10(2-8)6-13/h8-10H,1-7H2,(H,14,15,16)

InChIKey

TXHVTYLYFADORD-UHFFFAOYSA-N

Compound name

2-(1-adamantylimino)-1,3-thiazolidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 250.11398 Da
Monoisotopic Mass: 2.8
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]+	251.12126	148.7
[M+Na]+	273.10320	150.9
[M-H]-	249.10670	145.0
[M+NH4]+	268.14780	173.3
[M+K]+	289.07714	147.4
[M+H-H2O]+	233.11124	143.0
[M+HCOO]-	295.11218	151.2
[M+CH3COO]-	309.12783	156.9
[M+Na-2H]-	271.08865	156.7
[M]+	250.11343	147.9
[M]-	250.11453	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe