PubChemLite - 1-(perfluorooctyl)nonanol sulfate sodium (C17H19F17O4S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCC(C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)OS(=O)(=O)O

InChI

InChI=1S/C17H19F17O4S/c1-2-3-4-5-6-7-8-9(38-39(35,36)37)10(18,19)11(20,21)12(22,23)13(24,25)14(26,27)15(28,29)16(30,31)17(32,33)34/h9H,2-8H2,1H3,(H,35,36,37)

InChIKey

BMOJZJACBDQBEC-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoroheptadecan-9-yl hydrogen sulfate

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]+	643.08052	199.3
[M+Na]+	665.06246	201.1
[M-H]-	641.06596	205.3
[M+NH4]+	660.10706	209.6
[M+K]+	681.03640	212.9
[M+H-H2O]+	625.07050	186.6
[M+HCOO]-	687.07144	214.6
[M+CH3COO]-	701.08709	254.2
[M+Na-2H]-	663.04791	194.3
[M]+	642.07269	200.2
[M]-	642.07379	200.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

643.08052

199.3

[M+Na]+

665.06246

201.1

[M-H]-

641.06596

205.3

[M+NH4]+

660.10706

209.6

[M+K]+

681.03640

212.9

[M+H-H2O]+

625.07050

186.6

[M+HCOO]-

687.07144

214.6

[M+CH3COO]-

701.08709

254.2

[M+Na-2H]-

663.04791

194.3

[M]+

642.07269

200.2

[M]-

642.07379

200.2

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

1-(perfluorooctyl)nonanol sulfate sodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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