PubChemLite - 1,4-bis(1h,1h,9h-perfluorononyl) sulfobutanedioate sodium (C22H10F32O7S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H10F32O7S/c23-7(24)11(31,32)15(39,40)19(47,48)21(51,52)17(43,44)13(35,36)9(27,28)2-60-5(55)1-4(62(57,58)59)6(56)61-3-10(29,30)14(37,38)18(45,46)22(53,54)20(49,50)16(41,42)12(33,34)8(25)26/h4,7-8H,1-3H2,(H,57,58,59)

InChIKey

QTXLSXWELZRYSI-UHFFFAOYSA-N

Compound name

1,4-bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononoxy)-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]+	1026.9709	266.2
[M+Na]+	1048.9528	266.6
[M-H]-	1024.9563	282.1
[M+NH4]+	1043.9974	282.5
[M+K]+	1064.9268	283.7
[M+H-H2O]+	1008.9609	253.4
[M+HCOO]-	1070.9618	272.0
[M+CH3COO]-	1084.9775	281.8
[M+Na-2H]-	1046.9383	264.6
[M]+	1025.9631	265.4
[M]-	1025.9641	265.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1026.9709

266.2

[M+Na]+

1048.9528

266.6

[M-H]-

1024.9563

282.1

[M+NH4]+

1043.9974

282.5

[M+K]+

1064.9268

283.7

[M+H-H2O]+

1008.9609

253.4

[M+HCOO]-

1070.9618

272.0

[M+CH3COO]-

1084.9775

281.8

[M+Na-2H]-

1046.9383

264.6

[M]+

1025.9631

265.4

[M]-

1025.9641

265.4

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

1,4-bis(1h,1h,9h-perfluorononyl) sulfobutanedioate sodium

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe