CID 3016147

40034-46-6

Structural Information

Molecular Formula

C₁₉H₁₈N₂O₃

SMILES

CCN1C=C(C(=O)C2=C1C=C(C=C2)C3=CC=NC=C3)C(=O)OCC

InChI

InChI=1S/C19H18N2O3/c1-3-21-12-16(19(23)24-4-2)18(22)15-6-5-14(11-17(15)21)13-7-9-20-10-8-13/h5-12H,3-4H2,1-2H3

InChIKey

OHZAFYAURIOSNE-UHFFFAOYSA-N

Compound name

ethyl 1-ethyl-4-oxo-7-pyridin-4-ylquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 322.13174 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	323.139016	176.1
[M+Na]+	345.120958	185.5
[M-H]-	321.124464	181.3
[M+NH4]+	340.165563	188.6
[M+K]+	361.094898	180.4
[M+H-H2O]+	305.129000	165.9
[M+HCOO]-	367.129941	195.6
[M+CH3COO]-	381.145591	209.6
[M+Na-2H]-	343.106406	180.5
[M]+	322.13119142	180.1
[M]-	322.13228858	180.1

Literature stripe

literature stripe

Patent stripe

patents stripe