CID 17750714

4'-fluoro-3',5'-dimethylacetophenone

Structural Information

Molecular Formula

C₁₀H₁₁FO

SMILES

CC1=CC(=CC(=C1F)C)C(=O)C

InChI

InChI=1S/C10H11FO/c1-6-4-9(8(3)12)5-7(2)10(6)11/h4-5H,1-3H3

InChIKey

LQRLTWRRCXFFCT-UHFFFAOYSA-N

Compound name

1-(4-fluoro-3,5-dimethylphenyl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 166.07939 Da
Monoisotopic Mass: 2.4
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]+	167.086666	130.4
[M+Na]+	189.068608	140.4
[M-H]-	165.072114	133.7
[M+NH4]+	184.113213	151.9
[M+K]+	205.042548	138.3
[M+H-H2O]+	149.076650	124.7
[M+HCOO]-	211.077591	153.1
[M+CH3COO]-	225.093241	182.5
[M+Na-2H]-	187.054056	134.5
[M]+	166.07884142	130.9
[M]-	166.07993858	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe