375-73-5 (C4HF9O3S)

Structural Information

Molecular Formula

C₄HF₉O₃S

SMILES

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

InChI

InChI=1S/C4HF9O3S/c5-1(6,3(9,10)11)2(7,8)4(12,13)17(14,15)16/h(H,14,15,16)

InChIKey

JGTNAGYHADQMCM-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,4-nonafluorobutane-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]+	300.957536	145.6
[M+Na]+	322.939478	154.9
[M-H]-	298.942984	134.1
[M+NH4]+	317.984083	159.4
[M+K]+	338.913418	152.2
[M+H-H2O]+	282.947520	135.0
[M+HCOO]-	344.948461	147.2
[M+CH3COO]-	358.964111	194.7
[M+Na-2H]-	320.924926	149.9
[M]+	299.94971142	134.0
[M]-	299.95080858	134.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

300.957536

145.6

[M+Na]+

322.939478

154.9

[M-H]-

298.942984

134.1

[M+NH4]+

317.984083

159.4

[M+K]+

338.913418

152.2

[M+H-H2O]+

282.947520

135.0

[M+HCOO]-

344.948461

147.2

[M+CH3COO]-

358.964111

194.7

[M+Na-2H]-

320.924926

149.9

[M]+

299.94971142

134.0

[M]-

299.95080858

134.0

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

375-73-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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