CID 16728772

Chembl243808

Structural Information

Molecular Formula
C20H21ClF3NOS
SMILES
C1C2CC3CC1CC(C2)(C3)C4N(C(=O)CS4)C5=CC(=C(C=C5)Cl)C(F)(F)F
InChI
InChI=1S/C20H21ClF3NOS/c21-16-2-1-14(6-15(16)20(22,23)24)25-17(26)10-27-18(25)19-7-11-3-12(8-19)5-13(4-11)9-19/h1-2,6,11-13,18H,3-5,7-10H2
InChIKey
BHGTYLCDDKQKFQ-UHFFFAOYSA-N
Compound name
2-(1-adamantyl)-3-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.09845 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.10573 193.6
[M+Na]+ 438.08767 198.1
[M-H]- 414.09117 189.4
[M+NH4]+ 433.13227 213.0
[M+K]+ 454.06161 191.5
[M+H-H2O]+ 398.09571 184.7
[M+HCOO]- 460.09665 185.1
[M+CH3COO]- 474.11230 198.7
[M+Na-2H]- 436.07312 195.9
[M]+ 415.09790 193.6
[M]- 415.09900 193.6
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.