CID 44563093

Chembl519420

Structural Information

Molecular Formula
C16H14Cl2N2OS
SMILES
CC1C(=O)N(C(S1)C2=C(C=CC=C2Cl)Cl)CC3=CN=CC=C3
InChI
InChI=1S/C16H14Cl2N2OS/c1-10-15(21)20(9-11-4-3-7-19-8-11)16(22-10)14-12(17)5-2-6-13(14)18/h2-8,10,16H,9H2,1H3
InChIKey
LKXQTLAWFJJCNQ-UHFFFAOYSA-N
Compound name
2-(2,6-dichlorophenyl)-5-methyl-3-(pyridin-3-ylmethyl)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

352.0204 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.02768 178.5
[M+Na]+ 375.00962 189.6
[M-H]- 351.01312 185.7
[M+NH4]+ 370.05422 193.1
[M+K]+ 390.98356 181.9
[M+H-H2O]+ 335.01766 171.0
[M+HCOO]- 397.01860 184.5
[M+CH3COO]- 411.03425 189.3
[M+Na-2H]- 372.99507 175.3
[M]+ 352.01985 182.7
[M]- 352.02095 182.7
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.