N:2 ftsas n=14 (C16H5F29O3S)

Structural Information

Molecular Formula

SMILES

C(CS(=O)(=O)O)C(C(C(C(C(C(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)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C16H5F29O3S/c17-3(18,1-2-49(46,47)48)4(19,20)5(21,22)6(23,24)7(25,26)8(27,28)9(29,30)10(31,32)11(33,34)12(35,36)13(37,38)14(39,40)15(41,42)16(43,44)45/h1-2H2,(H,46,47,48)

InChIKey

SEGVHCXRUVNVCD-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecane-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]+	828.956926	216.3
[M+Na]+	850.938868	216.8
[M-H]-	826.942374	227.9
[M+NH4]+	845.983473	228.1
[M+K]+	866.912808	232.8
[M+H-H2O]+	810.946910	201.6
[M+HCOO]-	872.947851	231.7
[M+CH3COO]-	886.963501	268.6
[M+Na-2H]-	848.924316	217.1
[M]+	827.94910142	216.2
[M]-	827.95019858	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

828.956926

216.3

[M+Na]+

850.938868

216.8

[M-H]-

826.942374

227.9

[M+NH4]+

845.983473

228.1

[M+K]+

866.912808

232.8

[M+H-H2O]+

810.946910

201.6

[M+HCOO]-

872.947851

231.7

[M+CH3COO]-

886.963501

268.6

[M+Na-2H]-

848.924316

217.1

[M]+

827.94910142

216.2

[M]-

827.95019858

216.2

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

N:2 ftsas n=14

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe