PubChemLite - Eicosane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20-hentetracontafluoro-20-iodo- (C20F41I)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(C(C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(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

InChI

InChI=1S/C20F41I/c21-1(22,3(25,26)5(29,30)7(33,34)9(37,38)11(41,42)13(45,46)15(49,50)17(53,54)19(57,58)59)2(23,24)4(27,28)6(31,32)8(35,36)10(39,40)12(43,44)14(47,48)16(51,52)18(55,56)20(60,61)62

InChIKey

AQDHOJSLSYFQND-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20-hentetracontafluoro-20-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]+	1146.8463	268.3
[M+Na]+	1168.8282	269.4
[M-H]-	1144.8317	279.7
[M+NH4]+	1163.8728	278.0
[M+K]+	1184.8022	283.0
[M+H-H2O]+	1128.8363	257.8
[M+HCOO]-	1190.8372	278.9
[M+CH3COO]-	1204.8529	275.2
[M+Na-2H]-	1166.8137	271.3
[M]+	1145.8385	261.1
[M]-	1145.8395	261.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1146.8463

268.3

[M+Na]+

1168.8282

269.4

[M-H]-

1144.8317

279.7

[M+NH4]+

1163.8728

278.0

[M+K]+

1184.8022

283.0

[M+H-H2O]+

1128.8363

257.8

[M+HCOO]-

1190.8372

278.9

[M+CH3COO]-

1204.8529

275.2

[M+Na-2H]-

1166.8137

271.3

[M]+

1145.8385

261.1

[M]-

1145.8395

261.1

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

Eicosane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20-hentetracontafluoro-20-iodo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe