CID 101359

3-(4-fluorobenzoyl)propionic acid

Structural Information

Molecular Formula

C₁₀H₉FO₃

SMILES

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

InChI

InChI=1S/C10H9FO3/c11-8-3-1-7(2-4-8)9(12)5-6-10(13)14/h1-4H,5-6H2,(H,13,14)

InChIKey

WUYWHIAAQYQKPP-UHFFFAOYSA-N

Compound name

4-(4-fluorophenyl)-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 11
References: 611
Patents: 196.05357 Da
Monoisotopic Mass: 1.5
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]+	197.06085	138.4
[M+Na]+	219.04279	145.9
[M-H]-	195.04629	139.5
[M+NH4]+	214.08739	156.9
[M+K]+	235.01673	143.7
[M+H-H2O]+	179.05083	131.9
[M+HCOO]-	241.05177	159.1
[M+CH3COO]-	255.06742	181.6
[M+Na-2H]-	217.02824	141.8
[M]+	196.05302	137.7
[M]-	196.05412	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe