PubChemLite - N-sulfopropyl ethyl-perfluorooctane amide (C13H12F15NO4S)

Structural Information

Molecular Formula

SMILES

CCN(CCCS(=O)(=O)O)C(=O)C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C13H12F15NO4S/c1-2-29(4-3-5-34(31,32)33)6(30)7(14,15)8(16,17)9(18,19)10(20,21)11(22,23)12(24,25)13(26,27)28/h2-5H2,1H3,(H,31,32,33)

InChIKey

AKGRMFPMFPLGPZ-UHFFFAOYSA-N

Compound name

3-[ethyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]propane-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]+	564.03208	185.3
[M+Na]+	586.01402	190.6
[M-H]-	562.01752	195.0
[M+NH4]+	581.05862	197.4
[M+K]+	601.98796	198.8
[M+H-H2O]+	546.02206	174.7
[M+HCOO]-	608.02300	200.4
[M+CH3COO]-	622.03865	245.2
[M+Na-2H]-	583.99947	182.4
[M]+	563.02425	185.1
[M]-	563.02535	185.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

564.03208

185.3

[M+Na]+

586.01402

190.6

[M-H]-

562.01752

195.0

[M+NH4]+

581.05862

197.4

[M+K]+

601.98796

198.8

[M+H-H2O]+

546.02206

174.7

[M+HCOO]-

608.02300

200.4

[M+CH3COO]-

622.03865

245.2

[M+Na-2H]-

583.99947

182.4

[M]+

563.02425

185.1

[M]-

563.02535

185.1

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

N-sulfopropyl ethyl-perfluorooctane amide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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