6:2 monoftmap sulfoxide (C13H14F13O5PS)

Structural Information

Molecular Formula

SMILES

CC1(COP(=O)(OC1)O)CS(=O)CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C13H14F13O5PS/c1-7(4-30-32(27,28)31-5-7)6-33(29)3-2-8(14,15)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h2-6H2,1H3,(H,27,28)

InChIKey

IJTWKOFJLPDPRP-UHFFFAOYSA-N

Compound name

2-hydroxy-5-methyl-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]+	561.016476	206.1
[M+Na]+	582.998418	212.3
[M-H]-	559.001924	192.5
[M+NH4]+	578.043023	197.3
[M+K]+	598.972358	211.9
[M+H-H2O]+	543.006460	191.8
[M+HCOO]-	605.007401	213.6
[M+CH3COO]-	619.023051	239.8
[M+Na-2H]-	580.983866	210.2
[M]+	560.00865142	191.2
[M]-	560.00974858	191.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

561.016476

206.1

[M+Na]+

582.998418

212.3

[M-H]-

559.001924

192.5

[M+NH4]+

578.043023

197.3

[M+K]+

598.972358

211.9

[M+H-H2O]+

543.006460

191.8

[M+HCOO]-

605.007401

213.6

[M+CH3COO]-

619.023051

239.8

[M+Na-2H]-

580.983866

210.2

[M]+

560.00865142

191.2

[M]-

560.00974858

191.2

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

6:2 monoftmap sulfoxide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe