PubChemLite - Schembl10266733 (C18H10F24O7S)

Structural Information

Molecular Formula

SMILES

C(C(C(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)S(=O)(=O)O)C(=O)OCC(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C18H10F24O7S/c19-7(20)11(27,28)15(35,36)17(39,40)13(31,32)9(23,24)2-48-5(43)1-4(50(45,46)47)6(44)49-3-10(25,26)14(33,34)18(41,42)16(37,38)12(29,30)8(21)22/h4,7-8H,1-3H2,(H,45,46,47)

InChIKey

GLXBWXOLDYPAKX-UHFFFAOYSA-N

Compound name

1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptoxy)-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]+	826.98368	233.7
[M+Na]+	848.96562	235.5
[M-H]-	824.96912	248.5
[M+NH4]+	844.01022	251.0
[M+K]+	864.93956	250.7
[M+H-H2O]+	808.97366	221.8
[M+HCOO]-	870.97460	240.7
[M+CH3COO]-	884.99025	271.6
[M+Na-2H]-	846.95107	230.6
[M]+	825.97585	233.7
[M]-	825.97695	233.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

826.98368

233.7

[M+Na]+

848.96562

235.5

[M-H]-

824.96912

248.5

[M+NH4]+

844.01022

251.0

[M+K]+

864.93956

250.7

[M+H-H2O]+

808.97366

221.8

[M+HCOO]-

870.97460

240.7

[M+CH3COO]-

884.99025

271.6

[M+Na-2H]-

846.95107

230.6

[M]+

825.97585

233.7

[M]-

825.97695

233.7

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

Schembl10266733

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe