Pchtzkwwbmtnmq-uhfffaoysa-n (C21H17F26O7PS2)

Structural Information

Molecular Formula

SMILES

C1C(COP(=O)(O1)O)(CS(=O)CCC(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/C21H17F26O7PS2/c22-10(23,12(26,27)14(30,31)16(34,35)18(38,39)20(42,43)44)1-3-56(50)7-9(5-53-55(48,49)54-6-9)8-57(51,52)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

PCHTZKWWBMTNMQ-UHFFFAOYSA-N

Compound name

2-hydroxy-5-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylsulfinylmethyl)-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]+	970.981076	255.4
[M+Na]+	992.963018	256.5
[M-H]-	968.966524	268.2
[M+NH4]+	988.007623	270.6
[M+K]+	1008.936958	270.9
[M+H-H2O]+	952.971060	240.2
[M+HCOO]-	1014.972001	274.5
[M+CH3COO]-	1028.987651	281.9
[M+Na-2H]-	990.948466	250.1
[M]+	969.97325142	258.1
[M]-	969.97434858	258.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

970.981076

255.4

[M+Na]+

992.963018

256.5

[M-H]-

968.966524

268.2

[M+NH4]+

988.007623

270.6

[M+K]+

1008.936958

270.9

[M+H-H2O]+

952.971060

240.2

[M+HCOO]-

1014.972001

274.5

[M+CH3COO]-

1028.987651

281.9

[M+Na-2H]-

990.948466

250.1

[M]+

969.97325142

258.1

[M]-

969.97434858

258.1

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

Pchtzkwwbmtnmq-uhfffaoysa-n

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe