PubChemLite - 1,4-bis(perfluorohexyl)butane (C16H8F26)

Structural Information

Molecular Formula

SMILES

C(CCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C16H8F26/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)3-1-2-4-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2

InChIKey

LAKFDTVUPVWLDK-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane

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]+	695.02834	197.7
[M+Na]+	717.01028	201.2
[M-H]-	693.01378	206.5
[M+NH4]+	712.05488	208.5
[M+K]+	732.98422	215.4
[M+H-H2O]+	677.01832	184.7
[M+HCOO]-	739.01926	215.2
[M+CH3COO]-	753.03491	263.2
[M+Na-2H]-	714.99573	198.6
[M]+	694.02051	195.3
[M]-	694.02161	195.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

695.02834

197.7

[M+Na]+

717.01028

201.2

[M-H]-

693.01378

206.5

[M+NH4]+

712.05488

208.5

[M+K]+

732.98422

215.4

[M+H-H2O]+

677.01832

184.7

[M+HCOO]-

739.01926

215.2

[M+CH3COO]-

753.03491

263.2

[M+Na-2H]-

714.99573

198.6

[M]+

694.02051

195.3

[M]-

694.02161

195.3

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

1,4-bis(perfluorohexyl)butane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe