PubChemLite - 39847-39-7 (C8HF18NO4S2)

Structural Information

Molecular Formula

C₈HF₁₈NO₄S₂

SMILES

C(C(C(F)(F)S(=O)(=O)NS(=O)(=O)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(F)F

InChI

InChI=1S/C8HF18NO4S2/c9-1(10,5(17,18)19)3(13,14)7(23,24)32(28,29)27-33(30,31)8(25,26)4(15,16)2(11,12)6(20,21)22/h27H

InChIKey

KZJUHXVCAHXJLR-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,4-nonafluoro-N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)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]+	581.91322	174.3
[M+Na]+	603.89516	177.4
[M-H]-	579.89866	183.5
[M+NH4]+	598.93976	185.1
[M+K]+	619.86910	186.8
[M+H-H2O]+	563.90320	161.5
[M+HCOO]-	625.90414	194.3
[M+CH3COO]-	639.91979	241.8
[M+Na-2H]-	601.88061	173.5
[M]+	580.90539	176.7
[M]-	580.90649	176.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

581.91322

174.3

[M+Na]+

603.89516

177.4

[M-H]-

579.89866

183.5

[M+NH4]+

598.93976

185.1

[M+K]+

619.86910

186.8

[M+H-H2O]+

563.90320

161.5

[M+HCOO]-

625.90414

194.3

[M+CH3COO]-

639.91979

241.8

[M+Na-2H]-

601.88061

173.5

[M]+

580.90539

176.7

[M]-

580.90649

176.7

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

39847-39-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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