Bis[2-(perfluorohexyl)ethyl] phosphate (C16H9F26O4P)

Structural Information

Molecular Formula

SMILES

C(COP(=O)(O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)

InChIKey

ZDYYWMSLMLTXDM-UHFFFAOYSA-N

Compound name

bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) hydrogen phosphate

Related CIDs

2D Structure

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]+	790.98958	217.2
[M+Na]+	812.97152	218.0
[M-H]-	788.97502	229.0
[M+NH4]+	808.01612	229.5
[M+K]+	828.94546	232.1
[M+H-H2O]+	772.97956	198.1
[M+HCOO]-	834.98050	233.8
[M+CH3COO]-	848.99615	269.6
[M+Na-2H]-	810.95697	214.4
[M]+	789.98175	214.9
[M]-	789.98285	214.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

790.98958

217.2

[M+Na]+

812.97152

218.0

[M-H]-

788.97502

229.0

[M+NH4]+

808.01612

229.5

[M+K]+

828.94546

232.1

[M+H-H2O]+

772.97956

198.1

[M+HCOO]-

834.98050

233.8

[M+CH3COO]-

848.99615

269.6

[M+Na-2H]-

810.95697

214.4

[M]+

789.98175

214.9

[M]-

789.98285

214.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bis[2-(perfluorohexyl)ethyl] phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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