CID 54711802

Chembl218021

Structural Information

Molecular Formula
C15H12ClN3O3S
SMILES
CN1C2=C(C(=C(C1=O)C(=O)NCC3=CC=C(C=C3)Cl)O)N=CS2
InChI
InChI=1S/C15H12ClN3O3S/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
BXQDKFFKMJSVKY-UHFFFAOYSA-N
Compound name
N-[(4-chlorophenyl)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

349.02878 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.03606 175.5
[M+Na]+ 372.01800 188.0
[M-H]- 348.02150 181.2
[M+NH4]+ 367.06260 190.1
[M+K]+ 387.99194 181.1
[M+H-H2O]+ 332.02604 168.9
[M+HCOO]- 394.02698 188.8
[M+CH3COO]- 408.04263 187.2
[M+Na-2H]- 370.00345 177.1
[M]+ 349.02823 183.2
[M]- 349.02933 183.2
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.