CID 54711800

Chembl375343

Structural Information

Molecular Formula
C15H12FN3O3S
SMILES
CN1C2=C(C(=C(C1=O)C(=O)NCC3=CC=C(C=C3)F)O)N=CS2
InChI
InChI=1S/C15H12FN3O3S/c1-19-14(22)10(12(20)11-15(19)23-7-18-11)13(21)17-6-8-2-4-9(16)5-3-8/h2-5,7,20H,6H2,1H3,(H,17,21)
InChIKey
QHHKPPQTTWXULM-UHFFFAOYSA-N
Compound name
N-[(4-fluorophenyl)methyl]-7-hydroxy-4-methyl-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

333.05835 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.06563 171.8
[M+Na]+ 356.04757 183.7
[M-H]- 332.05107 176.1
[M+NH4]+ 351.09217 186.0
[M+K]+ 372.02151 177.6
[M+H-H2O]+ 316.05561 163.5
[M+HCOO]- 378.05655 188.6
[M+CH3COO]- 392.07220 183.4
[M+Na-2H]- 354.03302 173.3
[M]+ 333.05780 176.4
[M]- 333.05890 176.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.