CID 513692

Chembl523123

Structural Information

Molecular Formula
C16H17N3OS
SMILES
CC1=C(C(=CC=C1)C)C2N(C(=O)CS2)C3=NC=CC(=N3)C
InChI
InChI=1S/C16H17N3OS/c1-10-5-4-6-11(2)14(10)15-19(13(20)9-21-15)16-17-8-7-12(3)18-16/h4-8,15H,9H2,1-3H3
InChIKey
ZBLLXIJOOXFJSK-UHFFFAOYSA-N
Compound name
2-(2,6-dimethylphenyl)-3-(4-methylpyrimidin-2-yl)-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

299.10922 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.11650 169.7
[M+Na]+ 322.09844 180.3
[M-H]- 298.10194 176.6
[M+NH4]+ 317.14304 183.9
[M+K]+ 338.07238 174.4
[M+H-H2O]+ 282.10648 160.9
[M+HCOO]- 344.10742 184.4
[M+CH3COO]- 358.12307 181.2
[M+Na-2H]- 320.08389 167.6
[M]+ 299.10867 171.6
[M]- 299.10977 171.6
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.