CID 123116

Dimethyl hexafluoroglutarate

Structural Information

Molecular Formula

C₇H₆F₆O₄

SMILES

COC(=O)C(C(C(C(=O)OC)(F)F)(F)F)(F)F

InChI

InChI=1S/C7H6F6O4/c1-16-3(14)5(8,9)7(12,13)6(10,11)4(15)17-2/h1-2H3

InChIKey

PJZVBCPDYSZAJU-UHFFFAOYSA-N

Compound name

dimethyl 2,2,3,3,4,4-hexafluoropentanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 126
Patents: 268.01703 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]+	269.02431	145.0
[M+Na]+	291.00625	153.5
[M-H]-	267.00975	138.1
[M+NH4]+	286.05085	161.1
[M+K]+	306.98019	153.5
[M+H-H2O]+	251.01429	136.4
[M+HCOO]-	313.01523	156.9
[M+CH3COO]-	327.03088	194.8
[M+Na-2H]-	288.99170	148.8
[M]+	268.01648	140.1
[M]-	268.01758	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe