CID 54711788

Chembl218098

Structural Information

Molecular Formula
C9H8N2O4S
SMILES
CN1C2=C(C(=C(C1=O)C(=O)OC)O)N=CS2
InChI
InChI=1S/C9H8N2O4S/c1-11-7(13)4(9(14)15-2)6(12)5-8(11)16-3-10-5/h3,12H,1-2H3
InChIKey
FPKDZPPOTZJLCX-UHFFFAOYSA-N
Compound name
methyl 7-hydroxy-4-methyl-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

240.02048 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.02776 146.6
[M+Na]+ 263.00970 159.7
[M-H]- 239.01320 149.3
[M+NH4]+ 258.05430 165.3
[M+K]+ 278.98364 156.6
[M+H-H2O]+ 223.01774 141.1
[M+HCOO]- 285.01868 164.2
[M+CH3COO]- 299.03433 186.7
[M+Na-2H]- 260.99515 149.2
[M]+ 240.01993 154.4
[M]- 240.02103 154.4
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.