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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.15258 178.0
[M+Na]+ 361.13452 186.0
[M-H]- 337.13802 178.0
[M+NH4]+ 356.17912 197.7
[M+K]+ 377.10846 173.2
[M+H-H2O]+ 321.14256 165.5
[M+HCOO]- 383.14350 177.5
[M+CH3COO]- 397.15915 184.4
[M+Na-2H]- 359.11997 182.2
[M]+ 338.14475 174.4
[M]- 338.14585 174.4
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.