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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15258 164.7
[M+Na]+ 337.13452 167.4
[M-H]- 313.13802 162.9
[M+NH4]+ 332.17912 185.6
[M+K]+ 353.10846 163.0
[M+H-H2O]+ 297.14256 156.1
[M+HCOO]- 359.14350 164.9
[M+CH3COO]- 373.15915 171.9
[M+Na-2H]- 335.11997 170.4
[M]+ 314.14475 165.1
[M]- 314.14585 165.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.