CID 3012196

Chembl482431

Structural Information

Molecular Formula
C15H13ClFN3O2S
SMILES
CC1=CC(=NC(=N1)N2C(SCC2=O)C3=C(C=CC=C3Cl)F)OC
InChI
InChI=1S/C15H13ClFN3O2S/c1-8-6-11(22-2)19-15(18-8)20-12(21)7-23-14(20)13-9(16)4-3-5-10(13)17/h3-6,14H,7H2,1-2H3
InChIKey
QCIPAKYWNDVOBP-UHFFFAOYSA-N
Compound name
2-(2-chloro-6-fluorophenyl)-3-(4-methoxy-6-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

353.0401 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.04738 177.1
[M+Na]+ 376.02932 189.2
[M-H]- 352.03282 182.9
[M+NH4]+ 371.07392 190.0
[M+K]+ 392.00326 182.4
[M+H-H2O]+ 336.03736 167.8
[M+HCOO]- 398.03830 186.5
[M+CH3COO]- 412.05395 188.1
[M+Na-2H]- 374.01477 174.0
[M]+ 353.03955 181.3
[M]- 353.04065 181.3
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.