PubChemLite - Schembl8108242 (C16F34O5S2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C16F34O5S2/c17-1(18,5(25,26)9(33,34)13(41,42)43)3(21,22)7(29,30)11(37,38)15(47,48)56(51,52)55-57(53,54)16(49,50)12(39,40)8(31,32)4(23,24)2(19,20)6(27,28)10(35,36)14(44,45)46

InChIKey

WQQCHTKIDMXIIM-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-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]+	982.87172	242.5
[M+Na]+	1004.8537	242.1
[M-H]-	980.85716	255.3
[M+NH4]+	999.89826	255.3
[M+K]+	1020.8276	257.9
[M+H-H2O]+	964.86170	229.4
[M+HCOO]-	1026.8626	256.2
[M+CH3COO]-	1040.8783	273.0
[M+Na-2H]-	1002.8391	244.4
[M]+	981.86389	243.1
[M]-	981.86499	243.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

982.87172

242.5

[M+Na]+

1004.8537

242.1

[M-H]-

980.85716

255.3

[M+NH4]+

999.89826

255.3

[M+K]+

1020.8276

257.9

[M+H-H2O]+

964.86170

229.4

[M+HCOO]-

1026.8626

256.2

[M+CH3COO]-

1040.8783

273.0

[M+Na-2H]-

1002.8391

244.4

[M]+

981.86389

243.1

[M]-

981.86499

243.1

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

Schembl8108242

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe