CID 54711790

Chembl218165

Structural Information

Molecular Formula
C11H12N2O4S
SMILES
CC(C)N1C2=C(C(=C(C1=O)C(=O)OC)O)N=CS2
InChI
InChI=1S/C11H12N2O4S/c1-5(2)13-9(15)6(11(16)17-3)8(14)7-10(13)18-4-12-7/h4-5,14H,1-3H3
InChIKey
VVIBSYCIIPGFIN-UHFFFAOYSA-N
Compound name
methyl 7-hydroxy-5-oxo-4-propan-2-yl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

268.0518 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.05908 155.5
[M+Na]+ 291.04102 167.3
[M-H]- 267.04452 157.9
[M+NH4]+ 286.08562 172.9
[M+K]+ 307.01496 164.4
[M+H-H2O]+ 251.04906 149.8
[M+HCOO]- 313.05000 171.4
[M+CH3COO]- 327.06565 193.6
[M+Na-2H]- 289.02647 156.1
[M]+ 268.05125 163.4
[M]- 268.05235 163.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.