CID 4164642

114701-62-1

Structural Information

Molecular Formula

C₁₁H₁₀F₂O₃

SMILES

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

InChI

InChI=1S/C11H10F2O3/c1-2-16-10(15)11(12,13)9(14)8-6-4-3-5-7-8/h3-7H,2H2,1H3

InChIKey

DCGGVYJJQIYTNH-UHFFFAOYSA-N

Compound name

ethyl 2,2-difluoro-3-oxo-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 228.0598 Da
Monoisotopic Mass: 2.7
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]+	229.06708	145.6
[M+Na]+	251.04902	152.7
[M-H]-	227.05252	146.5
[M+NH4]+	246.09362	163.3
[M+K]+	267.02296	151.2
[M+H-H2O]+	211.05706	138.1
[M+HCOO]-	273.05800	164.9
[M+CH3COO]-	287.07365	188.4
[M+Na-2H]-	249.03447	149.9
[M]+	228.05925	145.0
[M]-	228.06035	145.0

Literature stripe

literature stripe

Patent stripe

patents stripe