PubChemLite - 6:2/6:2 ftmap sulfone (C21H17F26O6PS2)

Structural Information

Molecular Formula

SMILES

C1C(COP(=O)(O1)O)(CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CS(=O)(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C21H17F26O6PS2/c22-10(23,12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)1-3-55-7-9(5-52-54(48,49)53-6-9)8-56(50,51)4-2-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h1-8H2,(H,48,49)

InChIKey

HDAAYYKYMTUWKT-UHFFFAOYSA-N

Compound name

2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfonylmethyl)-1,3,2lambda5-dioxaphosphinane 2-oxide

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]+	954.98618	249.3
[M+Na]+	976.96812	250.1
[M-H]-	952.97162	260.2
[M+NH4]+	972.01272	263.0
[M+K]+	992.94206	264.6
[M+H-H2O]+	936.97616	233.7
[M+HCOO]-	998.97710	269.9
[M+CH3COO]-	1012.9928	281.1
[M+Na-2H]-	974.95357	244.1
[M]+	953.97835	251.6
[M]-	953.97945	251.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

954.98618

249.3

[M+Na]+

976.96812

250.1

[M-H]-

952.97162

260.2

[M+NH4]+

972.01272

263.0

[M+K]+

992.94206

264.6

[M+H-H2O]+

936.97616

233.7

[M+HCOO]-

998.97710

269.9

[M+CH3COO]-

1012.9928

281.1

[M+Na-2H]-

974.95357

244.1

[M]+

953.97835

251.6

[M]-

953.97945

251.6

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

6:2/6:2 ftmap sulfone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe