CID 490053

3-quinolinecarboxylic acid, 4-(2-ethoxy-2-oxoethoxy)-6-iodo-2-methyl-, ethyl ester

Structural Information

Molecular Formula
C17H18INO5
SMILES
CCOC(=O)COC1=C2C=C(C=CC2=NC(=C1C(=O)OCC)C)I
InChI
InChI=1S/C17H18INO5/c1-4-22-14(20)9-24-16-12-8-11(18)6-7-13(12)19-10(3)15(16)17(21)23-5-2/h6-8H,4-5,9H2,1-3H3
InChIKey
NBLFKGQEUSHRQG-UHFFFAOYSA-N
Compound name
ethyl 4-(2-ethoxy-2-oxoethoxy)-6-iodo-2-methylquinoline-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

443.02298 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.03026 184.5
[M+Na]+ 466.01220 185.5
[M-H]- 442.01570 180.6
[M+NH4]+ 461.05680 193.5
[M+K]+ 481.98614 189.4
[M+H-H2O]+ 426.02024 172.8
[M+HCOO]- 488.02118 198.9
[M+CH3COO]- 502.03683 218.7
[M+Na-2H]- 463.99765 174.6
[M]+ 443.02243 189.3
[M]- 443.02353 189.3
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.