CID 54711787

Chembl219115

Structural Information

Molecular Formula

C₈H₆N₂O₄S

SMILES

COC(=O)C1=C(C2=C(NC1=O)SC=N2)O

InChI

InChI=1S/C8H6N2O4S/c1-14-8(13)3-5(11)4-7(10-6(3)12)15-2-9-4/h2H,1H3,(H2,10,11,12)

InChIKey

LCDDOWRDJAQPMR-UHFFFAOYSA-N

Compound name

methyl 7-hydroxy-5-oxo-4H-[1,3]thiazolo[5,4-b]pyridine-6-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 226.00482 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	227.01210	142.7
[M+Na]+	248.99404	155.0
[M-H]-	224.99754	143.8
[M+NH4]+	244.03864	160.9
[M+K]+	264.96798	151.2
[M+H-H2O]+	209.00208	137.4
[M+HCOO]-	271.00302	159.2
[M+CH3COO]-	285.01867	180.1
[M+Na-2H]-	246.97949	146.1
[M]+	226.00427	147.9
[M]-	226.00537	147.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.