CID 1479087

Ethyl 4,6-dichloroquinoline-3-carboxylate

Structural Information

Molecular Formula

C₁₂H₉Cl₂NO₂

SMILES

CCOC(=O)C1=CN=C2C=CC(=CC2=C1Cl)Cl

InChI

InChI=1S/C12H9Cl2NO2/c1-2-17-12(16)9-6-15-10-4-3-7(13)5-8(10)11(9)14/h3-6H,2H2,1H3

InChIKey

BSSNTDZRVNQGDF-UHFFFAOYSA-N

Compound name

ethyl 4,6-dichloroquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 269.00104 Da
Monoisotopic Mass: 3.7
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]+	270.00832	152.9
[M+Na]+	291.99026	169.2
[M+NH4]+	287.03486	161.9
[M+K]+	307.96420	160.9
[M-H]-	267.99376	155.2
[M+Na-2H]-	289.97571	160.0
[M]+	269.00049	156.6
[M]-	269.00159	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe