CID 15457005

Ethyl 4-fluoro-4-methyl-3-oxopentanoate

Structural Information

Molecular Formula

C₈H₁₃FO₃

SMILES

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

InChI

InChI=1S/C8H13FO3/c1-4-12-7(11)5-6(10)8(2,3)9/h4-5H2,1-3H3

InChIKey

CBAMVIYPYBIXNX-UHFFFAOYSA-N

Compound name

ethyl 4-fluoro-4-methyl-3-oxopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 30
Patents: 176.08487 Da
Monoisotopic Mass: 1.2
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]+	177.09215	135.9
[M+Na]+	199.07409	143.0
[M-H]-	175.07759	135.0
[M+NH4]+	194.11869	156.2
[M+K]+	215.04803	143.4
[M+H-H2O]+	159.08213	130.9
[M+HCOO]-	221.08307	155.7
[M+CH3COO]-	235.09872	181.3
[M+Na-2H]-	197.05954	139.8
[M]+	176.08432	137.9
[M]-	176.08542	137.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe