CID 9835179

75338-42-0

Structural Information

Molecular Formula

C₁₂H₈F₃NO₃

SMILES

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

InChI

InChI=1S/C12H8F3NO3/c1-2-16-4-6(12(18)19)11(17)5-3-7(13)8(14)9(15)10(5)16/h3-4H,2H2,1H3,(H,18,19)

InChIKey

FKKUVCHFRDLBHN-UHFFFAOYSA-N

Compound name

1-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 274
Patents: 271.04562 Da
Monoisotopic Mass: 1.8
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]+	272.052896	151.8
[M+Na]+	294.034838	164.7
[M-H]-	270.038344	151.4
[M+NH4]+	289.079443	168.2
[M+K]+	310.008778	160.0
[M+H-H2O]+	254.042880	143.0
[M+HCOO]-	316.043821	169.1
[M+CH3COO]-	330.059471	198.9
[M+Na-2H]-	292.020286	154.0
[M]+	271.04507142	151.5
[M]-	271.04616858	151.5

Literature stripe

literature stripe

Patent stripe

patents stripe