CID 16728771

Chembl395279

Structural Information

Molecular Formula
C20H25NO2S
SMILES
COC1=CC=C(C=C1)N2C(SCC2=O)C34CC5CC(C3)CC(C5)C4
InChI
InChI=1S/C20H25NO2S/c1-23-17-4-2-16(3-5-17)21-18(22)12-24-19(21)20-9-13-6-14(10-20)8-15(7-13)11-20/h2-5,13-15,19H,6-12H2,1H3
InChIKey
BXHLUMGYFXQZGU-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)-3-(4-methoxyphenyl)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1606 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.16788 174.1
[M+Na]+ 366.14982 176.2
[M-H]- 342.15332 173.4
[M+NH4]+ 361.19442 195.2
[M+K]+ 382.12376 172.1
[M+H-H2O]+ 326.15786 166.2
[M+HCOO]- 388.15880 174.6
[M+CH3COO]- 402.17445 181.0
[M+Na-2H]- 364.13527 178.7
[M]+ 343.16005 176.2
[M]- 343.16115 176.2
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.