PubChemLite - 6:2 ftmap (C21H17F26O4PS2)

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)CSCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C21H17F26O4PS2/c22-10(23,12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)1-3-53-7-9(5-50-52(48,49)51-6-9)8-54-4-2-11(24,25)13(28,29)15(32,33)17(36,37)19(40,41)21(45,46)47/h1-8H2,(H,48,49)

InChIKey

IPWHZYSPFHBGAW-UHFFFAOYSA-N

Compound name

2-hydroxy-5,5-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfanylmethyl)-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]+	922.99638	245.4
[M+Na]+	944.97832	246.3
[M-H]-	920.98182	253.1
[M+NH4]+	940.02292	257.1
[M+K]+	960.95226	260.7
[M+H-H2O]+	904.98636	230.3
[M+HCOO]-	966.98730	265.4
[M+CH3COO]-	981.00295	280.6
[M+Na-2H]-	942.96377	239.8
[M]+	921.98855	245.6
[M]-	921.98965	245.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

922.99638

245.4

[M+Na]+

944.97832

246.3

[M-H]-

920.98182

253.1

[M+NH4]+

940.02292

257.1

[M+K]+

960.95226

260.7

[M+H-H2O]+

904.98636

230.3

[M+HCOO]-

966.98730

265.4

[M+CH3COO]-

981.00295

280.6

[M+Na-2H]-

942.96377

239.8

[M]+

921.98855

245.6

[M]-

921.98965

245.6

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

6:2 ftmap

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe