Dtxsid30895446 (C20H16F25I)

Structural Information

Molecular Formula

SMILES

CCCCCCC(CC(C(C(C(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)(F)F)(F)F)(F)F)(F)F)I

InChI

InChI=1S/C20H16F25I/c1-2-3-4-5-6-8(46)7-9(21,22)10(23,24)11(25,26)12(27,28)13(29,30)14(31,32)15(33,34)16(35,36)17(37,38)18(39,40)19(41,42)20(43,44)45/h8H,2-7H2,1H3

InChIKey

KXNZHYYOSMZKIM-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12-pentacosafluoro-14-iodoicosane

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]+	858.997026	243.8
[M+Na]+	880.978968	247.1
[M-H]-	856.982474	252.3
[M+NH4]+	876.023573	255.3
[M+K]+	896.952908	262.0
[M+H-H2O]+	840.987010	230.7
[M+HCOO]-	902.987951	257.2
[M+CH3COO]-	917.003601	273.3
[M+Na-2H]-	878.964416	240.9
[M]+	857.98920142	240.3
[M]-	857.99029858	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

858.997026

243.8

[M+Na]+

880.978968

247.1

[M-H]-

856.982474

252.3

[M+NH4]+

876.023573

255.3

[M+K]+

896.952908

262.0

[M+H-H2O]+

840.987010

230.7

[M+HCOO]-

902.987951

257.2

[M+CH3COO]-

917.003601

273.3

[M+Na-2H]-

878.964416

240.9

[M]+

857.98920142

240.3

[M]-

857.99029858

240.3

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

Dtxsid30895446

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe