CID 54711794

Chembl374849

Structural Information

Molecular Formula
C15H9F3N2O4S
SMILES
COC(=O)C1=C(C2=C(N(C1=O)C3=CC=CC(=C3)C(F)(F)F)SC=N2)O
InChI
InChI=1S/C15H9F3N2O4S/c1-24-14(23)9-11(21)10-13(25-6-19-10)20(12(9)22)8-4-2-3-7(5-8)15(16,17)18/h2-6,21H,1H3
InChIKey
PVGYNKMYZCVNHS-UHFFFAOYSA-N
Compound name
methyl 7-hydroxy-5-oxo-4-[3-(trifluoromethyl)phenyl]-[1,3]thiazolo[5,4-b]pyridine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

370.0235 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.03078 178.1
[M+Na]+ 393.01272 191.0
[M-H]- 369.01622 180.0
[M+NH4]+ 388.05732 191.0
[M+K]+ 408.98666 185.3
[M+H-H2O]+ 353.02076 168.7
[M+HCOO]- 415.02170 190.3
[M+CH3COO]- 429.03735 209.6
[M+Na-2H]- 390.99817 178.9
[M]+ 370.02295 182.1
[M]- 370.02405 182.1
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.