CID 67825

Diethyl perfluoroadipate

Structural Information

Molecular Formula

C₁₀H₁₀F₈O₄

SMILES

CCOC(=O)C(C(C(C(C(=O)OCC)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C10H10F8O4/c1-3-21-5(19)7(11,12)9(15,16)10(17,18)8(13,14)6(20)22-4-2/h3-4H2,1-2H3

InChIKey

UBMQHNSEGKYMTP-UHFFFAOYSA-N

Compound name

diethyl 2,2,3,3,4,4,5,5-octafluorohexanedioate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 68
Patents: 346.04514 Da
Monoisotopic Mass: 3.4
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]+	347.05242	163.9
[M+Na]+	369.03436	171.6
[M-H]-	345.03786	154.3
[M+NH4]+	364.07896	161.8
[M+K]+	385.00830	170.7
[M+H-H2O]+	329.04240	153.6
[M+HCOO]-	391.04334	170.8
[M+CH3COO]-	405.05899	209.9
[M+Na-2H]-	367.01981	166.3
[M]+	346.04459	156.5
[M]-	346.04569	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe