CID 520647

Ethyl heptafluorobutyrylacetate

Structural Information

Molecular Formula

C₈H₇F₇O₃

SMILES

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

InChI

InChI=1S/C8H7F7O3/c1-2-18-5(17)3-4(16)6(9,10)7(11,12)8(13,14)15/h2-3H2,1H3

InChIKey

CMGCMFZWEPCGSQ-UHFFFAOYSA-N

Compound name

ethyl 4,4,5,5,6,6,6-heptafluoro-3-oxohexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 32
Patents: 284.02835 Da
Monoisotopic Mass: 2.8
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]+	285.03563	150.2
[M+Na]+	307.01757	158.4
[M-H]-	283.02107	141.9
[M+NH4]+	302.06217	165.6
[M+K]+	322.99151	157.2
[M+H-H2O]+	267.02561	140.6
[M+HCOO]-	329.02655	160.4
[M+CH3COO]-	343.04220	198.7
[M+Na-2H]-	305.00302	152.6
[M]+	284.02780	142.8
[M]-	284.02890	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe