CID 135446953

Chembl446215

Structural Information

Molecular Formula
C14H11Cl2N3O2S
SMILES
CC1=CC(=O)NC(=N1)N2C(SCC2=O)C3=C(C=CC=C3Cl)Cl
InChI
InChI=1S/C14H11Cl2N3O2S/c1-7-5-10(20)18-14(17-7)19-11(21)6-22-13(19)12-8(15)3-2-4-9(12)16/h2-5,13H,6H2,1H3,(H,17,18,20)
InChIKey
QLZHBMLOHXQQBE-UHFFFAOYSA-N
Compound name
2-(2,6-dichlorophenyl)-3-(4-methyl-6-oxo-1H-pyrimidin-2-yl)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

354.9949 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.00218 176.3
[M+Na]+ 377.98412 188.6
[M-H]- 353.98762 181.6
[M+NH4]+ 373.02872 188.8
[M+K]+ 393.95806 180.5
[M+H-H2O]+ 337.99216 168.9
[M+HCOO]- 399.99310 180.5
[M+CH3COO]- 414.00875 186.7
[M+Na-2H]- 375.96957 173.1
[M]+ 354.99435 179.5
[M]- 354.99545 179.5
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.