CID 50998142

58668-07-8

Structural Information

Molecular Formula

C₆H₄F₆O₃

SMILES

C(C(=O)OC(=O)CC(F)(F)F)C(F)(F)F

InChI

InChI=1S/C6H4F6O3/c7-5(8,9)1-3(13)15-4(14)2-6(10,11)12/h1-2H2

InChIKey

KCZHDRHOSNPTJZ-UHFFFAOYSA-N

Compound name

3,3,3-trifluoropropanoyl 3,3,3-trifluoropropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 531
Patents: 238.00647 Da
Monoisotopic Mass: 2.0
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]+	239.013746	139.4
[M+Na]+	260.995688	148.1
[M-H]-	236.999194	132.4
[M+NH4]+	256.040293	156.8
[M+K]+	276.969628	147.3
[M+H-H2O]+	221.003730	130.5
[M+HCOO]-	283.004671	152.9
[M+CH3COO]-	297.020321	188.0
[M+Na-2H]-	258.981136	142.3
[M]+	238.00592142	133.1
[M]-	238.00701858	133.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe