Schembl9617685 (C24H12F34O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H12F34O7S/c25-9(26,11(29,30)13(33,34)15(37,38)17(41,42)19(45,46)21(49,50)23(53,54)55)1-3-64-7(59)5-6(66(61,62)63)8(60)65-4-2-10(27,28)12(31,32)14(35,36)16(39,40)18(43,44)20(47,48)22(51,52)24(56,57)58/h6H,1-5H2,(H,61,62,63)

InChIKey

XNMJWHCRXOOMQB-UHFFFAOYSA-N

Compound name

1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)-1,4-dioxobutane-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]+	1090.983376	270.2
[M+Na]+	1112.965318	269.9
[M-H]-	1088.968824	285.5
[M+NH4]+	1108.009923	284.9
[M+K]+	1128.939258	286.9
[M+H-H2O]+	1072.973360	256.8
[M+HCOO]-	1134.974301	278.4
[M+CH3COO]-	1148.989951	282.2
[M+Na-2H]-	1110.950766	269.2
[M]+	1089.97555142	269.5
[M]-	1089.97664858	269.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1090.983376

270.2

[M+Na]+

1112.965318

269.9

[M-H]-

1088.968824

285.5

[M+NH4]+

1108.009923

284.9

[M+K]+

1128.939258

286.9

[M+H-H2O]+

1072.973360

256.8

[M+HCOO]-

1134.974301

278.4

[M+CH3COO]-

1148.989951

282.2

[M+Na-2H]-

1110.950766

269.2

[M]+

1089.97555142

269.5

[M]-

1089.97664858

269.5

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

Schembl9617685

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe