CID 132278123

4-fluoropentedrone

Structural Information

Molecular Formula

C₁₂H₁₆FNO

SMILES

CCCC(C(=O)C1=CC=C(C=C1)F)NC

InChI

InChI=1S/C12H16FNO/c1-3-4-11(14-2)12(15)9-5-7-10(13)8-6-9/h5-8,11,14H,3-4H2,1-2H3

InChIKey

QBFXBDUCRNGHSA-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)-2-(methylamino)pentan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 209.1216 Da
Monoisotopic Mass: 2.6
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]+	210.12888	147.1
[M+Na]+	232.11082	153.0
[M-H]-	208.11432	149.1
[M+NH4]+	227.15542	165.6
[M+K]+	248.08476	150.8
[M+H-H2O]+	192.11886	139.8
[M+HCOO]-	254.11980	169.0
[M+CH3COO]-	268.13545	191.9
[M+Na-2H]-	230.09627	150.1
[M]+	209.12105	146.0
[M]-	209.12215	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe