PubChemLite - Schembl3151225 (C20H12F26O7S)

Structural Information

Molecular Formula

SMILES

C(COC(=O)CC(C(=O)OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C20H12F26O7S/c21-9(22,11(25,26)13(29,30)15(33,34)17(37,38)19(41,42)43)1-3-52-7(47)5-6(54(49,50)51)8(48)53-4-2-10(23,24)12(27,28)14(31,32)16(35,36)18(39,40)20(44,45)46/h6H,1-5H2,(H,49,50,51)

InChIKey

QWVKRJSQHBDUKF-UHFFFAOYSA-N

Compound name

1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-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]+	890.99611	239.2
[M+Na]+	912.97805	239.8
[M-H]-	888.98155	253.8
[M+NH4]+	908.02265	255.2
[M+K]+	928.95199	256.1
[M+H-H2O]+	872.98609	225.4
[M+HCOO]-	934.98703	249.5
[M+CH3COO]-	949.00268	275.2
[M+Na-2H]-	910.96350	236.4
[M]+	889.98828	240.4
[M]-	889.98938	240.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

890.99611

239.2

[M+Na]+

912.97805

239.8

[M-H]-

888.98155

253.8

[M+NH4]+

908.02265

255.2

[M+K]+

928.95199

256.1

[M+H-H2O]+

872.98609

225.4

[M+HCOO]-

934.98703

249.5

[M+CH3COO]-

949.00268

275.2

[M+Na-2H]-

910.96350

236.4

[M]+

889.98828

240.4

[M]-

889.98938

240.4

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

Schembl3151225

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe