PubChemLite - 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tetratriacontafluorooctadecane (C18H4F34)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H4F34/c19-3(20,5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)15(43,44)17(47,48)49)1-2-4(21,22)6(25,26)8(29,30)10(33,34)12(37,38)14(41,42)16(45,46)18(50,51)52/h1-2H2

InChIKey

KKJPHRCNXGNPOP-UHFFFAOYSA-N

Compound name

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tetratriacontafluorooctadecane

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]+	866.98428	220.7
[M+Na]+	888.96622	222.7
[M-H]-	864.96972	232.1
[M+NH4]+	884.01082	232.1
[M+K]+	904.94016	238.4
[M+H-H2O]+	848.97426	208.1
[M+HCOO]-	910.97520	235.5
[M+CH3COO]-	924.99085	273.1
[M+Na-2H]-	886.95167	224.2
[M]+	865.97645	216.7
[M]-	865.97755	216.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

866.98428

220.7

[M+Na]+

888.96622

222.7

[M-H]-

864.96972

232.1

[M+NH4]+

884.01082

232.1

[M+K]+

904.94016

238.4

[M+H-H2O]+

848.97426

208.1

[M+HCOO]-

910.97520

235.5

[M+CH3COO]-

924.99085

273.1

[M+Na-2H]-

886.95167

224.2

[M]+

865.97645

216.7

[M]-

865.97755

216.7

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

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-tetratriacontafluorooctadecane

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe