CID 3013151

Chembl188706

Structural Information

Molecular Formula

C₁₇H₁₆FNO₂

SMILES

CCCC1=C(C2=C(C=CC(=C2)F)NC1=O)OC#CC3CC3

InChI

InChI=1S/C17H16FNO2/c1-2-3-13-16(21-9-8-11-4-5-11)14-10-12(18)6-7-15(14)19-17(13)20/h6-7,10-11H,2-5H2,1H3,(H,19,20)

InChIKey

VXJVRMXXVKKXBD-UHFFFAOYSA-N

Compound name

4-(2-cyclopropylethynoxy)-6-fluoro-3-propyl-1H-quinolin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 285.11652 Da
Monoisotopic Mass: 3.9
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]+	286.12380	161.5
[M+Na]+	308.10574	178.7
[M-H]-	284.10924	165.6
[M+NH4]+	303.15034	172.6
[M+K]+	324.07968	167.0
[M+H-H2O]+	268.11378	150.0
[M+HCOO]-	330.11472	176.9
[M+CH3COO]-	344.13037	207.5
[M+Na-2H]-	306.09119	165.7
[M]+	285.11597	160.4
[M]-	285.11707	160.4

Literature stripe

literature stripe

Patent stripe

patents stripe