CID 54711795

Chembl218268

Structural Information

Molecular Formula
C15H12N2O4S2
SMILES
COC(=O)C1=C(C2=C(N(C1=O)C3=CC(=CC=C3)SC)SC=N2)O
InChI
InChI=1S/C15H12N2O4S2/c1-21-15(20)10-12(18)11-14(23-7-16-11)17(13(10)19)8-4-3-5-9(6-8)22-2/h3-7,18H,1-2H3
InChIKey
LQRSRTOJFMPWKX-UHFFFAOYSA-N
Compound name
methyl 7-hydroxy-4-(3-methylsulfanylphenyl)-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

348.02383 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.03111 174.7
[M+Na]+ 371.01305 187.3
[M-H]- 347.01655 180.1
[M+NH4]+ 366.05765 189.0
[M+K]+ 386.98699 181.1
[M+H-H2O]+ 331.02109 168.6
[M+HCOO]- 393.02203 186.5
[M+CH3COO]- 407.03768 186.3
[M+Na-2H]- 368.99850 174.9
[M]+ 348.02328 183.4
[M]- 348.02438 183.4
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.