CID 11971288

94135-58-7

Structural Information

Molecular Formula

C₁₃H₁₅FO₃

SMILES

CCCC(=O)C1=C(C=CC(=C1)F)OCC2CO2

InChI

InChI=1S/C13H15FO3/c1-2-3-12(15)11-6-9(14)4-5-13(11)17-8-10-7-16-10/h4-6,10H,2-3,7-8H2,1H3

InChIKey

ODMPDMZOLGOXHX-UHFFFAOYSA-N

Compound name

1-[5-fluoro-2-(oxiran-2-ylmethoxy)phenyl]butan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.10052 Da
Monoisotopic Mass: 2.2
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]+	239.107796	149.2
[M+Na]+	261.089738	158.7
[M-H]-	237.093244	156.3
[M+NH4]+	256.134343	161.2
[M+K]+	277.063678	156.8
[M+H-H2O]+	221.097780	141.2
[M+HCOO]-	283.098721	170.8
[M+CH3COO]-	297.114371	195.6
[M+Na-2H]-	259.075186	153.8
[M]+	238.09997142	155.0
[M]-	238.10106858	155.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.