PubChemLite - Tris(1h,1h,2h,2h-perfluorohexyl) phosphate (C18H12F27O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H12F27O4P/c19-7(20,10(25,26)13(31,32)16(37,38)39)1-4-47-50(46,48-5-2-8(21,22)11(27,28)14(33,34)17(40,41)42)49-6-3-9(23,24)12(29,30)15(35,36)18(43,44)45/h1-6H2

InChIKey

KYIISKPQNCJEAU-UHFFFAOYSA-N

Compound name

tris(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 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]+	837.01148	226.4
[M+Na]+	858.99342	227.7
[M-H]-	834.99692	237.8
[M+NH4]+	854.03802	239.9
[M+K]+	874.96736	242.2
[M+H-H2O]+	819.00146	208.4
[M+HCOO]-	881.00240	243.2
[M+CH3COO]-	895.01805	275.4
[M+Na-2H]-	856.97887	223.6
[M]+	836.00365	224.2
[M]-	836.00475	224.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

837.01148

226.4

[M+Na]+

858.99342

227.7

[M-H]-

834.99692

237.8

[M+NH4]+

854.03802

239.9

[M+K]+

874.96736

242.2

[M+H-H2O]+

819.00146

208.4

[M+HCOO]-

881.00240

243.2

[M+CH3COO]-

895.01805

275.4

[M+Na-2H]-

856.97887

223.6

[M]+

836.00365

224.2

[M]-

836.00475

224.2

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

Tris(1h,1h,2h,2h-perfluorohexyl) phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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