CID 3058687

3-quinolinecarboxylic acid, 1,2-dihydro-4-((4-chlorophenyl)amino)-1-methyl-2-oxo-, ethyl ester

Structural Information

Molecular Formula

C₁₉H₁₇ClN₂O₃

SMILES

CCOC(=O)C1=C(C2=CC=CC=C2N(C1=O)C)NC3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H17ClN2O3/c1-3-25-19(24)16-17(21-13-10-8-12(20)9-11-13)14-6-4-5-7-15(14)22(2)18(16)23/h4-11,21H,3H2,1-2H3

InChIKey

OHUGWYPFKAIOKS-UHFFFAOYSA-N

Compound name

ethyl 4-(4-chloroanilino)-1-methyl-2-oxoquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 356.09277 Da
Monoisotopic Mass: 4.4
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]+	357.100046	181.3
[M+Na]+	379.081988	191.5
[M-H]-	355.085494	188.1
[M+NH4]+	374.126593	194.7
[M+K]+	395.055928	185.4
[M+H-H2O]+	339.090030	172.7
[M+HCOO]-	401.090971	198.6
[M+CH3COO]-	415.106621	216.8
[M+Na-2H]-	377.067436	185.1
[M]+	356.09222142	187.1
[M]-	356.09331858	187.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.