CID 735880

93618-66-7

Structural Information

Molecular Formula

C₁₁H₉F₃O₃

SMILES

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

InChI

InChI=1S/C11H9F3O3/c1-17-10(16)6-9(15)7-3-2-4-8(5-7)11(12,13)14/h2-5H,6H2,1H3

InChIKey

RPRMYRPHNDGZOY-UHFFFAOYSA-N

Compound name

methyl 3-oxo-3-[3-(trifluoromethyl)phenyl]propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 246.05038 Da
Monoisotopic Mass: 2.5
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]+	247.05766	156.4
[M+Na]+	269.03960	164.4
[M+NH4]+	264.08420	160.6
[M+K]+	285.01354	160.4
[M-H]-	245.04310	152.0
[M+Na-2H]-	267.02505	159.0
[M]+	246.04983	155.9
[M]-	246.05093	155.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe