PubChemLite - Dtxsid20896285 (C12H2F18N2O6S2)

Structural Information

Molecular Formula

SMILES

C1(=C(C(=O)C1=O)NS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)NS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C12H2F18N2O6S2/c13-5(14,9(21,22)23)7(17,18)11(27,28)39(35,36)31-1-2(4(34)3(1)33)32-40(37,38)12(29,30)8(19,20)6(15,16)10(24,25)26/h31-32H

InChIKey

SDZMKQKEKPKKLS-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,4-nonafluoro-N-[2-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonylamino)-3,4-dioxocyclobuten-1-yl]butane-1-sulfonamide

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]+	676.91398	183.1
[M+Na]+	698.89592	187.2
[M-H]-	674.89942	195.8
[M+NH4]+	693.94052	194.9
[M+K]+	714.86986	195.3
[M+H-H2O]+	658.90396	170.5
[M+HCOO]-	720.90490	203.3
[M+CH3COO]-	734.92055	258.2
[M+Na-2H]-	696.88137	182.4
[M]+	675.90615	183.8
[M]-	675.90725	183.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

676.91398

183.1

[M+Na]+

698.89592

187.2

[M-H]-

674.89942

195.8

[M+NH4]+

693.94052

194.9

[M+K]+

714.86986

195.3

[M+H-H2O]+

658.90396

170.5

[M+HCOO]-

720.90490

203.3

[M+CH3COO]-

734.92055

258.2

[M+Na-2H]-

696.88137

182.4

[M]+

675.90615

183.8

[M]-

675.90725

183.8

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

Dtxsid20896285

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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