PubChemLite - Me-pfsas(n9) (C13HF27O4S)

Structural Information

Molecular Formula

SMILES

C(C(OC(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)(C(F)(F)F)(C(F)(F)F)F

InChI

InChI=1S/C13HF27O4S/c14-1(9(29,30)31,10(32,33)34)11(35,36)44-12(37,38)7(25,26)5(21,22)3(17,18)2(15,16)4(19,20)6(23,24)8(27,28)13(39,40)45(41,42)43/h(H,41,42,43)

InChIKey

FHRQTLRNNNRMOI-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-octadecafluoro-9-[1,1,2,3,3,3-hexafluoro-2-(trifluoromethyl)propoxy]nonane-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]+	766.92372	203.1
[M+Na]+	788.90566	203.9
[M-H]-	764.90916	215.2
[M+NH4]+	783.95026	215.3
[M+K]+	804.87960	218.9
[M+H-H2O]+	748.91370	188.6
[M+HCOO]-	810.91464	219.9
[M+CH3COO]-	824.93029	262.4
[M+Na-2H]-	786.89111	204.0
[M]+	765.91589	203.8
[M]-	765.91699	203.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

766.92372

203.1

[M+Na]+

788.90566

203.9

[M-H]-

764.90916

215.2

[M+NH4]+

783.95026

215.3

[M+K]+

804.87960

218.9

[M+H-H2O]+

748.91370

188.6

[M+HCOO]-

810.91464

219.9

[M+CH3COO]-

824.93029

262.4

[M+Na-2H]-

786.89111

204.0

[M]+

765.91589

203.8

[M]-

765.91699

203.8

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

Me-pfsas(n9)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe