6:2 monoftmap sulfone (C13H14F13O6PS)

Structural Information

Molecular Formula

SMILES

CC1(COP(=O)(OC1)O)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/C13H14F13O6PS/c1-7(4-31-33(27,28)32-5-7)6-34(29,30)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

QYPJSMXYWIRMLJ-UHFFFAOYSA-N

Compound name

2-hydroxy-5-methyl-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]+	577.011376	184.4
[M+Na]+	598.993318	190.7
[M-H]-	574.996824	192.7
[M+NH4]+	594.037923	196.0
[M+K]+	614.967258	214.6
[M+H-H2O]+	559.001360	194.3
[M+HCOO]-	621.002301	214.8
[M+CH3COO]-	635.017951	240.7
[M+Na-2H]-	596.978766	215.9
[M]+	576.00355142	185.6
[M]-	576.00464858	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

577.011376

184.4

[M+Na]+

598.993318

190.7

[M-H]-

574.996824

192.7

[M+NH4]+

594.037923

196.0

[M+K]+

614.967258

214.6

[M+H-H2O]+

559.001360

194.3

[M+HCOO]-

621.002301

214.8

[M+CH3COO]-

635.017951

240.7

[M+Na-2H]-

596.978766

215.9

[M]+

576.00355142

185.6

[M]-

576.00464858

185.6

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

6:2 monoftmap sulfone

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe