CID 25231838

Chembl513989

Structural Information

Molecular Formula
C17H13N3O3S
SMILES
COC1=CC=CC2=C1OC(=O)C(=C2)CSC3=NC4=C(N3)C=CC=N4
InChI
InChI=1S/C17H13N3O3S/c1-22-13-6-2-4-10-8-11(16(21)23-14(10)13)9-24-17-19-12-5-3-7-18-15(12)20-17/h2-8H,9H2,1H3,(H,18,19,20)
InChIKey
KSOZOOISJRGFGX-UHFFFAOYSA-N
Compound name
3-(1H-imidazo[4,5-b]pyridin-2-ylsulfanylmethyl)-8-methoxychromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

339.06775 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.07503 175.1
[M+Na]+ 362.05697 188.1
[M-H]- 338.06047 180.7
[M+NH4]+ 357.10157 187.6
[M+K]+ 378.03091 182.4
[M+H-H2O]+ 322.06501 167.0
[M+HCOO]- 384.06595 190.1
[M+CH3COO]- 398.08160 186.7
[M+Na-2H]- 360.04242 180.2
[M]+ 339.06720 182.8
[M]- 339.06830 182.8
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.