PubChemLite - 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-n-(2-oxocyclooctyl)octane-1-sulfonamide (C16H14F17NO3S)

Structural Information

Molecular Formula

SMILES

C1CCCC(=O)C(CC1)NS(=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/C16H14F17NO3S/c17-9(18,11(21,22)13(25,26)15(29,30)31)10(19,20)12(23,24)14(27,28)16(32,33)38(36,37)34-7-5-3-1-2-4-6-8(7)35/h7,34H,1-6H2

InChIKey

IUCCIVARQVPPPQ-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-N-(2-oxocyclooctyl)octane-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]+	624.04958	179.7
[M+Na]+	646.03152	288.0
[M-H]-	622.03502	289.2
[M+NH4]+	641.07612	289.8
[M+K]+	662.00546	182.4
[M+H-H2O]+	606.03956	171.7
[M+HCOO]-	668.04050	295.5
[M+CH3COO]-	682.05615	252.6
[M+Na-2H]-	644.01697	179.0
[M]+	623.04175	285.1
[M]-	623.04285	285.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.04958

179.7

[M+Na]+

646.03152

288.0

[M-H]-

622.03502

289.2

[M+NH4]+

641.07612

289.8

[M+K]+

662.00546

182.4

[M+H-H2O]+

606.03956

171.7

[M+HCOO]-

668.04050

295.5

[M+CH3COO]-

682.05615

252.6

[M+Na-2H]-

644.01697

179.0

[M]+

623.04175

285.1

[M]-

623.04285

285.1

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

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluoro-n-(2-oxocyclooctyl)octane-1-sulfonamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe