CID 44080

62522-65-0

Structural Information

Molecular Formula

C₁₀H₉FO₃

SMILES

C1=CC=C(C=C1)C(=O)OCC(=O)CF

InChI

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

InChIKey

MEIIQQDRKMJWQT-UHFFFAOYSA-N

Compound name

(3-fluoro-2-oxopropyl) benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 196.05357 Da
Monoisotopic Mass: 1.9
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	138.8
[M+Na]+	219.04279	145.9
[M-H]-	195.04629	141.0
[M+NH4]+	214.08739	157.8
[M+K]+	235.01673	144.6
[M+H-H2O]+	179.05083	131.9
[M+HCOO]-	241.05177	161.1
[M+CH3COO]-	255.06742	182.3
[M+Na-2H]-	217.02824	143.5
[M]+	196.05302	139.5
[M]-	196.05412	139.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.