PubChemLite - 1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)piperazin-1-yl]hexan-1-one (C18H19F17N2O3S)

Structural Information

Molecular Formula

SMILES

CCCCCC(=O)N1CCN(CC1)S(=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/C18H19F17N2O3S/c1-2-3-4-5-10(38)36-6-8-37(9-7-36)41(39,40)18(34,35)16(29,30)14(25,26)12(21,22)11(19,20)13(23,24)15(27,28)17(31,32)33/h2-9H2,1H3

InChIKey

OWZFIVLIZBBEEO-UHFFFAOYSA-N

Compound name

1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)piperazin-1-yl]hexan-1-one

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]+	667.09178	201.7
[M+Na]+	689.07372	208.3
[M-H]-	665.07722	209.9
[M+NH4]+	684.11832	214.8
[M+K]+	705.04766	216.6
[M+H-H2O]+	649.08176	191.7
[M+HCOO]-	711.08270	224.2
[M+CH3COO]-	725.09835	258.3
[M+Na-2H]-	687.05917	198.5
[M]+	666.08395	203.7
[M]-	666.08505	203.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

667.09178

201.7

[M+Na]+

689.07372

208.3

[M-H]-

665.07722

209.9

[M+NH4]+

684.11832

214.8

[M+K]+

705.04766

216.6

[M+H-H2O]+

649.08176

191.7

[M+HCOO]-

711.08270

224.2

[M+CH3COO]-

725.09835

258.3

[M+Na-2H]-

687.05917

198.5

[M]+

666.08395

203.7

[M]-

666.08505

203.7

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

1-[4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctane-1-sulfonyl)piperazin-1-yl]hexan-1-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe