CID 54711796

Chembl374850

Structural Information

Molecular Formula
C16H13FN2O4S
SMILES
CN1C2=C(C(=C(C1=O)C(=O)OC)O)N=C(S2)CC3=CC=C(C=C3)F
InChI
InChI=1S/C16H13FN2O4S/c1-19-14(21)11(16(22)23-2)13(20)12-15(19)24-10(18-12)7-8-3-5-9(17)6-4-8/h3-6,20H,7H2,1-2H3
InChIKey
QDXIWCZVHNPRDO-UHFFFAOYSA-N
Compound name
methyl 2-[(4-fluorophenyl)methyl]-7-hydroxy-4-methyl-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

348.058 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.06528 175.9
[M+Na]+ 371.04722 188.8
[M-H]- 347.05072 180.5
[M+NH4]+ 366.09182 190.0
[M+K]+ 387.02116 183.3
[M+H-H2O]+ 331.05526 167.9
[M+HCOO]- 393.05620 191.5
[M+CH3COO]- 407.07185 208.7
[M+Na-2H]- 369.03267 175.5
[M]+ 348.05745 183.3
[M]- 348.05855 183.3
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.