CID 463821

4,6-dimethyl-1,1-dioxo-2-[2-oxo-2-(2-pyridyl)ethyl]isothiazolo[5,4-b]pyridin-3-one

Structural Information

Molecular Formula
C15H13N3O4S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2(=O)=O)CC(=O)C3=CC=CC=N3)C
InChI
InChI=1S/C15H13N3O4S/c1-9-7-10(2)17-14-13(9)15(20)18(23(14,21)22)8-12(19)11-5-3-4-6-16-11/h3-7H,8H2,1-2H3
InChIKey
YGGJJMBMJBQHIS-UHFFFAOYSA-N
Compound name
4,6-dimethyl-1,1-dioxo-2-(2-oxo-2-pyridin-2-ylethyl)-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

331.06268 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.06996 171.7
[M+Na]+ 354.05190 184.1
[M-H]- 330.05540 176.9
[M+NH4]+ 349.09650 187.3
[M+K]+ 370.02584 179.4
[M+H-H2O]+ 314.05994 164.4
[M+HCOO]- 376.06088 186.5
[M+CH3COO]- 390.07653 206.4
[M+Na-2H]- 352.03735 173.1
[M]+ 331.06213 178.0
[M]- 331.06323 178.0
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.