PubChemLite - 4-[(perfluorooctyl)sulfonyl]-1,1-dioctylpiperazinium iodide (C28H42F17N2O2S)

Structural Information

Molecular Formula

SMILES

CCCCCCCC[N+]1(CCN(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)CCCCCCCC

InChI

InChI=1S/C28H42F17N2O2S/c1-3-5-7-9-11-13-17-47(18-14-12-10-8-6-4-2)19-15-46(16-20-47)50(48,49)28(44,45)26(39,40)24(35,36)22(31,32)21(29,30)23(33,34)25(37,38)27(41,42)43/h3-20H2,1-2H3/q+1

InChIKey

MJGJLNYXMOJFCY-UHFFFAOYSA-N

Compound name

4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctylsulfonyl)-1,1-dioctylpiperazin-1-ium

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]+	794.27681	250.6
[M+Na]+	816.25875	253.9
[M-H]-	792.26225	254.2
[M+NH4]+	811.30335	260.8
[M+K]+	832.23269	264.4
[M+H-H2O]+	776.26679	234.8
[M+HCOO]-	838.26773	272.3
[M+CH3COO]-	852.28338	274.1
[M+Na-2H]-	814.24420	241.0
[M]+	793.26898	250.2
[M]-	793.27008	250.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

794.27681

250.6

[M+Na]+

816.25875

253.9

[M-H]-

792.26225

254.2

[M+NH4]+

811.30335

260.8

[M+K]+

832.23269

264.4

[M+H-H2O]+

776.26679

234.8

[M+HCOO]-

838.26773

272.3

[M+CH3COO]-

852.28338

274.1

[M+Na-2H]-

814.24420

241.0

[M]+

793.26898

250.2

[M]-

793.27008

250.2

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

4-[(perfluorooctyl)sulfonyl]-1,1-dioctylpiperazinium iodide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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