CID 490044

4h-pyrano[3,2-c]quinoline-2-carboxylic acid, 9-iodo-5-methyl-4-oxo-, ethyl ester

Structural Information

Molecular Formula
C16H12INO4
SMILES
CCOC(=O)C1=CC(=O)C2=C(N=C3C=CC(=CC3=C2O1)I)C
InChI
InChI=1S/C16H12INO4/c1-3-21-16(20)13-7-12(19)14-8(2)18-11-5-4-9(17)6-10(11)15(14)22-13/h4-7H,3H2,1-2H3
InChIKey
JUUARFNGSUDFRU-UHFFFAOYSA-N
Compound name
ethyl 9-iodo-5-methyl-4-oxopyrano[3,2-c]quinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

408.9811 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.98838 170.1
[M+Na]+ 431.97032 175.1
[M-H]- 407.97382 168.7
[M+NH4]+ 427.01492 180.5
[M+K]+ 447.94426 178.3
[M+H-H2O]+ 391.97836 158.4
[M+HCOO]- 453.97930 185.7
[M+CH3COO]- 467.99495 213.0
[M+Na-2H]- 429.95577 165.9
[M]+ 408.98055 174.8
[M]- 408.98165 174.8
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.