CID 2737165

363-58-6

Structural Information

Molecular Formula

C₆H₆ClF₃O₃

SMILES

CCOC(=O)C(C(=O)C(F)(F)F)Cl

InChI

InChI=1S/C6H6ClF3O3/c1-2-13-5(12)3(7)4(11)6(8,9)10/h3H,2H2,1H3

InChIKey

YVWUNJVPOCYLIM-UHFFFAOYSA-N

Compound name

ethyl 2-chloro-4,4,4-trifluoro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 396
Patents: 217.99576 Da
Monoisotopic Mass: 2.2
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]+	219.00304	134.7
[M+Na]+	240.98498	143.3
[M-H]-	216.98848	131.5
[M+NH4]+	236.02958	154.0
[M+K]+	256.95892	141.6
[M+H-H2O]+	200.99302	129.1
[M+HCOO]-	262.99396	147.7
[M+CH3COO]-	277.00961	184.9
[M+Na-2H]-	238.97043	137.2
[M]+	217.99521	134.7
[M]-	217.99631	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe