CID 4685753

571-55-1

Structural Information

Molecular Formula

C₉H₁₁F₃O₄

SMILES

CCOC=C(C(=O)C(F)(F)F)C(=O)OCC

InChI

InChI=1S/C9H11F3O4/c1-3-15-5-6(8(14)16-4-2)7(13)9(10,11)12/h5H,3-4H2,1-2H3

InChIKey

XNGGOXOLHQANRB-UHFFFAOYSA-N

Compound name

ethyl 2-(ethoxymethylidene)-4,4,4-trifluoro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 342
Patents: 240.06094 Da
Monoisotopic Mass: 2.1
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]+	241.06822	147.0
[M+Na]+	263.05016	153.9
[M-H]-	239.05366	143.2
[M+NH4]+	258.09476	164.4
[M+K]+	279.02410	153.6
[M+H-H2O]+	223.05820	139.8
[M+HCOO]-	285.05914	163.8
[M+CH3COO]-	299.07479	190.5
[M+Na-2H]-	261.03561	148.1
[M]+	240.06039	146.8
[M]-	240.06149	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe