PubChemLite - Me-pfsas(n11) (C15HF31O4S)

Structural Information

Molecular Formula

SMILES

C(C(OC(C(C(C(C(C(C(C(C(C(C(F)(F)S(=O)(=O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F

InChI

InChI=1S/C15HF31O4S/c16-1(11(35,36)37,12(38,39)40)13(41,42)50-14(43,44)9(31,32)7(27,28)5(23,24)3(19,20)2(17,18)4(21,22)6(25,26)8(29,30)10(33,34)15(45,46)51(47,48)49/h(H,47,48,49)

InChIKey

FCRMESBPKJXZBT-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11-docosafluoro-11-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]undecane-1-sulfonic acid

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]+	866.91731	219.3
[M+Na]+	888.89925	219.6
[M-H]-	864.90275	232.1
[M+NH4]+	883.94385	231.5
[M+K]+	904.87319	235.4
[M+H-H2O]+	848.90729	205.1
[M+HCOO]-	910.90823	234.3
[M+CH3COO]-	924.92388	269.2
[M+Na-2H]-	886.88470	221.1
[M]+	865.90948	219.0
[M]-	865.91058	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

866.91731

219.3

[M+Na]+

888.89925

219.6

[M-H]-

864.90275

232.1

[M+NH4]+

883.94385

231.5

[M+K]+

904.87319

235.4

[M+H-H2O]+

848.90729

205.1

[M+HCOO]-

910.90823

234.3

[M+CH3COO]-

924.92388

269.2

[M+Na-2H]-

886.88470

221.1

[M]+

865.90948

219.0

[M]-

865.91058

219.0

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

Me-pfsas(n11)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe