CID 331151

75001-53-5

Structural Information

Molecular Formula

C₁₂H₉Cl₂NO₃

SMILES

CCOC(=O)C1=CNC2=C(C1=O)C=CC(=C2Cl)Cl

InChI

InChI=1S/C12H9Cl2NO3/c1-2-18-12(17)7-5-15-10-6(11(7)16)3-4-8(13)9(10)14/h3-5H,2H2,1H3,(H,15,16)

InChIKey

FAEKTUDLKDVPSY-UHFFFAOYSA-N

Compound name

ethyl 7,8-dichloro-4-oxo-1H-quinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 18
Patents: 284.99594 Da
Monoisotopic Mass: 3.2
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]+	286.003216	153.8
[M+Na]+	307.985158	165.8
[M-H]-	283.988664	155.9
[M+NH4]+	303.029763	170.7
[M+K]+	323.959098	159.6
[M+H-H2O]+	267.993200	149.1
[M+HCOO]-	329.994141	164.8
[M+CH3COO]-	344.009791	195.7
[M+Na-2H]-	305.970606	158.2
[M]+	284.99539142	159.3
[M]-	284.99648858	159.3

Literature stripe

literature stripe

Patent stripe

patents stripe