CID 2733972

79660-46-1

Structural Information

Molecular Formula

C₁₂H₈F₃NO₃

SMILES

CCOC(=O)C1=CNC2=C(C(=C(C=C2C1=O)F)F)F

InChI

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

InChIKey

ONQDAESGZUODFI-UHFFFAOYSA-N

Compound name

ethyl 6,7,8-trifluoro-4-oxo-1H-quinoline-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 101
Patents: 271.04562 Da
Monoisotopic Mass: 2.3
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]+	272.05290	159.3
[M+Na]+	294.03484	169.9
[M+NH4]+	289.07944	163.7
[M+K]+	310.00878	164.7
[M-H]-	270.03834	155.6
[M+Na-2H]-	292.02029	161.6
[M]+	271.04507	159.4
[M]-	271.04617	159.4

Literature stripe

literature stripe

Patent stripe

patents stripe