1h,1h-perfluorooctadecan-1-ol (C18H3F35O)

Structural Information

Molecular Formula

SMILES

C(C(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)(F)F)O

InChI

InChI=1S/C18H3F35O/c19-2(20,1-54)3(21,22)4(23,24)5(25,26)6(27,28)7(29,30)8(31,32)9(33,34)10(35,36)11(37,38)12(39,40)13(41,42)14(43,44)15(45,46)16(47,48)17(49,50)18(51,52)53/h54H,1H2

InChIKey

FRVXTIVSYJQTRB-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-pentatriacontafluorooctadecan-1-ol

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]+	900.969776	224.6
[M+Na]+	922.951718	225.7
[M-H]-	898.955224	236.7
[M+NH4]+	917.996323	235.3
[M+K]+	938.925658	241.4
[M+H-H2O]+	882.959760	211.5
[M+HCOO]-	944.960701	238.1
[M+CH3COO]-	958.976351	272.9
[M+Na-2H]-	920.937166	228.0
[M]+	899.96195142	220.3
[M]-	899.96304858	220.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

900.969776

224.6

[M+Na]+

922.951718

225.7

[M-H]-

898.955224

236.7

[M+NH4]+

917.996323

235.3

[M+K]+

938.925658

241.4

[M+H-H2O]+

882.959760

211.5

[M+HCOO]-

944.960701

238.1

[M+CH3COO]-

958.976351

272.9

[M+Na-2H]-

920.937166

228.0

[M]+

899.96195142

220.3

[M]-

899.96304858

220.3

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

1h,1h-perfluorooctadecan-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe