CID 54711793

Chembl218279

Structural Information

Molecular Formula
C14H9N3O6S
SMILES
COC(=O)C1=C(C2=C(N(C1=O)C3=CC(=CC=C3)[N+](=O)[O-])SC=N2)O
InChI
InChI=1S/C14H9N3O6S/c1-23-14(20)9-11(18)10-13(24-6-15-10)16(12(9)19)7-3-2-4-8(5-7)17(21)22/h2-6,18H,1H3
InChIKey
ZRAQCQAZZYWIGJ-UHFFFAOYSA-N
Compound name
methyl 7-hydroxy-4-(3-nitrophenyl)-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

347.0212 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.02848 172.7
[M+Na]+ 370.01042 182.4
[M-H]- 346.01392 178.4
[M+NH4]+ 365.05502 184.9
[M+K]+ 385.98436 174.2
[M+H-H2O]+ 330.01846 169.4
[M+HCOO]- 392.01940 190.6
[M+CH3COO]- 406.03505 200.0
[M+Na-2H]- 367.99587 177.5
[M]+ 347.02065 177.4
[M]- 347.02175 177.4
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.