CID 54711792

Chembl218099

Structural Information

Molecular Formula
C15H12N2O5S
SMILES
COC1=CC=C(C=C1)N2C3=C(C(=C(C2=O)C(=O)OC)O)N=CS3
InChI
InChI=1S/C15H12N2O5S/c1-21-9-5-3-8(4-6-9)17-13(19)10(15(20)22-2)12(18)11-14(17)23-7-16-11/h3-7,18H,1-2H3
InChIKey
VQORVEYIFVDWPG-UHFFFAOYSA-N
Compound name
methyl 7-hydroxy-4-(4-methoxyphenyl)-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

332.0467 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.05398 171.9
[M+Na]+ 355.03592 184.2
[M-H]- 331.03942 177.8
[M+NH4]+ 350.08052 186.4
[M+K]+ 371.00986 180.0
[M+H-H2O]+ 315.04396 164.7
[M+HCOO]- 377.04490 189.2
[M+CH3COO]- 391.06055 204.1
[M+Na-2H]- 353.02137 173.5
[M]+ 332.04615 181.0
[M]- 332.04725 181.0
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.