PubChemLite - 6:2/6:2 ftmap sulfoxide (C21H17F26O5PS2)

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)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C21H17F26O5PS2/c22-10(23,12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)1-3-54-7-9(5-51-53(48,49)52-6-9)8-55(50)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

OYSUYMRFKUUMHB-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-tridecafluorooctylsulfinylmethyl)-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]+	938.99128	250.6
[M+Na]+	960.97322	251.9
[M-H]-	936.97672	260.3
[M+NH4]+	956.01782	263.9
[M+K]+	976.94716	266.3
[M+H-H2O]+	920.98126	235.9
[M+HCOO]-	982.98220	269.3
[M+CH3COO]-	996.99785	281.4
[M+Na-2H]-	958.95867	245.0
[M]+	937.98345	251.2
[M]-	937.98455	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

938.99128

250.6

[M+Na]+

960.97322

251.9

[M-H]-

936.97672

260.3

[M+NH4]+

956.01782

263.9

[M+K]+

976.94716

266.3

[M+H-H2O]+

920.98126

235.9

[M+HCOO]-

982.98220

269.3

[M+CH3COO]-

996.99785

281.4

[M+Na-2H]-

958.95867

245.0

[M]+

937.98345

251.2

[M]-

937.98455

251.2

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 sulfoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe