PubChemLite - Octadecane, 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-tritriacontafluoro-18-iodo- (C18H4F33I)

Structural Information

Molecular Formula

SMILES

C(CI)C(C(C(C(C(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)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C18H4F33I/c19-3(20,1-2-52)4(21,22)5(23,24)6(25,26)7(27,28)8(29,30)9(31,32)10(33,34)11(35,36)12(37,38)13(39,40)14(41,42)15(43,44)16(45,46)17(47,48)18(49,50)51/h1-2H2

InChIKey

GCGKXUZHBVVLML-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-tritriacontafluoro-18-iodooctadecane

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]+	974.89034	246.3
[M+Na]+	996.87228	248.3
[M-H]-	972.87578	257.2
[M+NH4]+	991.91688	257.4
[M+K]+	1012.8462	263.4
[M+H-H2O]+	956.88032	233.7
[M+HCOO]-	1018.8813	259.9
[M+CH3COO]-	1032.8969	274.7
[M+Na-2H]-	994.85773	247.6
[M]+	973.88251	242.0
[M]-	973.88361	242.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

974.89034

246.3

[M+Na]+

996.87228

248.3

[M-H]-

972.87578

257.2

[M+NH4]+

991.91688

257.4

[M+K]+

1012.8462

263.4

[M+H-H2O]+

956.88032

233.7

[M+HCOO]-

1018.8813

259.9

[M+CH3COO]-

1032.8969

274.7

[M+Na-2H]-

994.85773

247.6

[M]+

973.88251

242.0

[M]-

973.88361

242.0

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

Octadecane, 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-tritriacontafluoro-18-iodo-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe