CID 15001700

142779-90-6

Structural Information

Molecular Formula

C₁₂H₁₁F₃O₃

SMILES

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

InChI

InChI=1S/C12H11F3O3/c1-2-18-11(17)9(12(13,14)15)10(16)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3

InChIKey

ACIGNEBKPMVJMT-UHFFFAOYSA-N

Compound name

ethyl 2-benzoyl-3,3,3-trifluoropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 260.06604 Da
Monoisotopic Mass: 3.1
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]+	261.07332	153.0
[M+Na]+	283.05526	159.6
[M-H]-	259.05876	152.4
[M+NH4]+	278.09986	169.3
[M+K]+	299.02920	157.9
[M+H-H2O]+	243.06330	144.4
[M+HCOO]-	305.06424	169.9
[M+CH3COO]-	319.07989	194.4
[M+Na-2H]-	281.04071	155.0
[M]+	260.06549	150.8
[M]-	260.06659	150.8

Literature stripe

literature stripe

Patent stripe

patents stripe