CID 58090242

Bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate

Structural Information

Molecular Formula

C₁₆H₁₂F₁₈O₄

SMILES

C(CC(=O)OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(=O)OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C16H12F18O4/c17-9(18,11(21,22)13(25,26)15(29,30)31)3-5-37-7(35)1-2-8(36)38-6-4-10(19,20)12(23,24)14(27,28)16(32,33)34/h1-6H2

InChIKey

DVQHEDSMPBFNOO-UHFFFAOYSA-N

Compound name

bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) butanedioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 20
Patents: 610.0448 Da
Monoisotopic Mass: 6.8
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]+	611.052076	189.7
[M+Na]+	633.034018	195.0
[M-H]-	609.037524	198.8
[M+NH4]+	628.078623	203.0
[M+K]+	649.007958	204.8
[M+H-H2O]+	593.042060	180.3
[M+HCOO]-	655.043001	205.5
[M+CH3COO]-	669.058651	252.0
[M+Na-2H]-	631.019466	187.5
[M]+	610.04425142	187.7
[M]-	610.04534858	187.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe