CID 54711804

Chembl217990

Structural Information

Molecular Formula
C21H16FN3O4S
SMILES
COC1=CC=C(C=C1)N2C3=C(C(=C(C2=O)C(=O)NCC4=CC=C(C=C4)F)O)N=CS3
InChI
InChI=1S/C21H16FN3O4S/c1-29-15-8-6-14(7-9-15)25-20(28)16(18(26)17-21(25)30-11-24-17)19(27)23-10-12-2-4-13(22)5-3-12/h2-9,11,26H,10H2,1H3,(H,23,27)
InChIKey
WVTYGSFKLMMNEZ-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-7-hydroxy-4-(4-methoxyphenyl)-5-oxo-[1,3]thiazolo[5,4-b]pyridine-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

425.08456 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.09184 196.9
[M+Na]+ 448.07378 207.8
[M-H]- 424.07728 204.2
[M+NH4]+ 443.11838 206.8
[M+K]+ 464.04772 200.9
[M+H-H2O]+ 408.08182 187.0
[M+HCOO]- 470.08276 213.1
[M+CH3COO]- 484.09841 206.8
[M+Na-2H]- 446.05923 197.5
[M]+ 425.08401 202.7
[M]- 425.08511 202.7
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.