CID 550266

Methyl 4,4,4-trifluoroacetoacetate

Structural Information

Molecular Formula

C₅H₅F₃O₃

SMILES

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

InChI

InChI=1S/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2H2,1H3

InChIKey

LKMUBWWZTSZGGV-UHFFFAOYSA-N

Compound name

methyl 4,4,4-trifluoro-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 664
Patents: 170.01907 Da
Monoisotopic Mass: 1.1
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]+	171.02635	127.1
[M+Na]+	193.00829	135.6
[M-H]-	169.01179	123.9
[M+NH4]+	188.05289	147.5
[M+K]+	208.98223	135.9
[M+H-H2O]+	153.01633	120.6
[M+HCOO]-	215.01727	145.7
[M+CH3COO]-	229.03292	177.2
[M+Na-2H]-	190.99374	131.4
[M]+	170.01852	125.3
[M]-	170.01962	125.3

Literature stripe

literature stripe

Patent stripe

patents stripe