CID 54711797

Chembl221068

Structural Information

Molecular Formula
C21H15FN2O4S
SMILES
COC(=O)C1=C(C2=C(N(C1=O)C3=CC=CC=C3)SC(=N2)CC4=CC=C(C=C4)F)O
InChI
InChI=1S/C21H15FN2O4S/c1-28-21(27)16-18(25)17-20(24(19(16)26)14-5-3-2-4-6-14)29-15(23-17)11-12-7-9-13(22)10-8-12/h2-10,25H,11H2,1H3
InChIKey
FFYAQGVUPMJPHE-UHFFFAOYSA-N
Compound name
methyl 2-[(4-fluorophenyl)methyl]-7-hydroxy-5-oxo-4-phenyl-[1,3]thiazolo[5,4-b]pyridine-6-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

410.07367 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.08095 194.3
[M+Na]+ 433.06289 206.2
[M-H]- 409.06639 201.7
[M+NH4]+ 428.10749 205.2
[M+K]+ 449.03683 199.3
[M+H-H2O]+ 393.07093 184.6
[M+HCOO]- 455.07187 209.5
[M+CH3COO]- 469.08752 204.7
[M+Na-2H]- 431.04834 193.7
[M]+ 410.07312 200.7
[M]- 410.07422 200.7
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.