CID 34523

1,5-hexanedione, 1-(p-fluorophenyl)-

Structural Information

Molecular Formula

C₁₂H₁₃FO₂

SMILES

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

InChI

InChI=1S/C12H13FO2/c1-9(14)3-2-4-12(15)10-5-7-11(13)8-6-10/h5-8H,2-4H2,1H3

InChIKey

BPCPUXWYSQVODK-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)hexane-1,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 208.08995 Da
Monoisotopic Mass: 1.7
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]+	209.09723	144.0
[M+Na]+	231.07917	151.1
[M-H]-	207.08267	146.2
[M+NH4]+	226.12377	162.8
[M+K]+	247.05311	148.8
[M+H-H2O]+	191.08721	137.1
[M+HCOO]-	253.08815	165.4
[M+CH3COO]-	267.10380	188.2
[M+Na-2H]-	229.06462	146.9
[M]+	208.08940	144.5
[M]-	208.09050	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe