CID 5140913

100501-62-0

Structural Information

Molecular Formula

C₁₄H₁₂F₃NO₃

SMILES

CCN1C=C(C(=O)C2=CC(=C(C(=C21)F)F)F)C(=O)OCC

InChI

InChI=1S/C14H12F3NO3/c1-3-18-6-8(14(20)21-4-2)13(19)7-5-9(15)10(16)11(17)12(7)18/h5-6H,3-4H2,1-2H3

InChIKey

LWLLHOVWIFISMG-UHFFFAOYSA-N

Compound name

ethyl 1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 44
Patents: 299.07693 Da
Monoisotopic Mass: 1.9
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]+	300.08421	161.0
[M+Na]+	322.06615	173.5
[M-H]-	298.06965	161.6
[M+NH4]+	317.11075	177.0
[M+K]+	338.04009	169.2
[M+H-H2O]+	282.07419	151.5
[M+HCOO]-	344.07513	179.1
[M+CH3COO]-	358.09078	206.6
[M+Na-2H]-	320.05160	162.6
[M]+	299.07638	163.1
[M]-	299.07748	163.1

Literature stripe

literature stripe

Patent stripe

patents stripe