CID 16728778

Chembl395067

Structural Information

Molecular Formula
C19H24N2OS
SMILES
CC1=CN=C(C=C1)N2C(SCC2=O)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C19H24N2OS/c1-12-2-3-16(20-10-12)21-17(22)11-23-18(21)19-7-13-4-14(8-19)6-15(5-13)9-19/h2-3,10,13-15,18H,4-9,11H2,1H3
InChIKey
XQJOSZVQAYLJSI-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)-3-(5-methylpyridin-2-yl)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

328.16095 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.16823 170.5
[M+Na]+ 351.15017 173.4
[M-H]- 327.15367 168.7
[M+NH4]+ 346.19477 191.0
[M+K]+ 367.12411 168.8
[M+H-H2O]+ 311.15821 161.9
[M+HCOO]- 373.15915 170.1
[M+CH3COO]- 387.17480 177.3
[M+Na-2H]- 349.13562 175.0
[M]+ 328.16040 171.4
[M]- 328.16150 171.4
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.