PubChemLite - Dtxsid80896029 (C16H2F32O3S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16H2F32O3S/c17-2(18,1-51-52(49,50)16(47,48)13(39,40)12(37,38)15(44,45)46)3(19,20)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)14(41,42)43/h1H2

InChIKey

RWORWXDIJRECQZ-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecyl 1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate

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]+	882.92868	223.5
[M+Na]+	904.91062	224.4
[M-H]-	880.91412	235.7
[M+NH4]+	899.95522	236.2
[M+K]+	920.88456	240.3
[M+H-H2O]+	864.91866	210.2
[M+HCOO]-	926.91960	238.8
[M+CH3COO]-	940.93525	271.7
[M+Na-2H]-	902.89607	225.7
[M]+	881.92085	222.7
[M]-	881.92195	222.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

882.92868

223.5

[M+Na]+

904.91062

224.4

[M-H]-

880.91412

235.7

[M+NH4]+

899.95522

236.2

[M+K]+

920.88456

240.3

[M+H-H2O]+

864.91866

210.2

[M+HCOO]-

926.91960

238.8

[M+CH3COO]-

940.93525

271.7

[M+Na-2H]-

902.89607

225.7

[M]+

881.92085

222.7

[M]-

881.92195

222.7

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

Dtxsid80896029

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe