CID 23654261

Chembl473140

Structural Information

Molecular Formula
C16H11N3O2S
SMILES
C1=CC=C2C(=C1)C=C(C(=O)O2)CSC3=NC4=C(N3)C=CC=N4
InChI
InChI=1S/C16H11N3O2S/c20-15-11(8-10-4-1-2-6-13(10)21-15)9-22-16-18-12-5-3-7-17-14(12)19-16/h1-8H,9H2,(H,17,18,19)
InChIKey
UOWZIWMAGYVBMA-UHFFFAOYSA-N
Compound name
3-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

309.0572 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.06448 166.6
[M+Na]+ 332.04642 179.6
[M-H]- 308.04992 172.0
[M+NH4]+ 327.09102 180.2
[M+K]+ 348.02036 173.4
[M+H-H2O]+ 292.05446 158.7
[M+HCOO]- 354.05540 181.8
[M+CH3COO]- 368.07105 178.6
[M+Na-2H]- 330.03187 172.8
[M]+ 309.05665 172.2
[M]- 309.05775 172.2
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.