CID 14069333

84819-46-5

Structural Information

Molecular Formula

C₁₀H₉FO₂

SMILES

C1=CC(=CC=C1C(=O)CCC=O)F

InChI

InChI=1S/C10H9FO2/c11-9-5-3-8(4-6-9)10(13)2-1-7-12/h3-7H,1-2H2

InChIKey

IUPCCVUTZAKOGW-UHFFFAOYSA-N

Compound name

4-(4-fluorophenyl)-4-oxobutanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 180.05865 Da
Monoisotopic Mass: 1.1
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]+	181.06593	134.4
[M+Na]+	203.04787	142.7
[M-H]-	179.05137	136.9
[M+NH4]+	198.09247	154.5
[M+K]+	219.02181	140.4
[M+H-H2O]+	163.05591	127.9
[M+HCOO]-	225.05685	157.5
[M+CH3COO]-	239.07250	181.3
[M+Na-2H]-	201.03332	139.7
[M]+	180.05810	134.8
[M]-	180.05920	134.8

Literature stripe

literature stripe

Patent stripe

patents stripe