CID 53408031

Methyl 5,5,5-trifluoro-3-oxopentanoate

Structural Information

Molecular Formula

C₆H₇F₃O₃

SMILES

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

InChI

InChI=1S/C6H7F3O3/c1-12-5(11)2-4(10)3-6(7,8)9/h2-3H2,1H3

InChIKey

NIQRIYYEIXZIJI-UHFFFAOYSA-N

Compound name

methyl 5,5,5-trifluoro-3-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 68
Patents: 184.03473 Da
Monoisotopic Mass: 1.0
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]+	185.04201	142.4
[M+Na]+	207.02395	148.4
[M+NH4]+	202.06855	146.2
[M+K]+	222.99789	145.6
[M-H]-	183.02745	135.5
[M+Na-2H]-	205.00940	142.4
[M]+	184.03418	140.7
[M]-	184.03528	140.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe