PubChemLite - 1h,1h-perfluoro-1-hexadecanol (C16H3F31O)

Structural Information

Molecular Formula

SMILES

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)O

InChI

InChI=1S/C16H3F31O/c17-2(18,1-48)3(19,20)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)47/h48H,1H2

InChIKey

KOOXQXFAIXTUHZ-UHFFFAOYSA-N

Compound name

2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-hentriacontafluorohexadecan-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]+	800.97618	208.8
[M+Na]+	822.95812	210.5
[M-H]-	798.96162	220.4
[M+NH4]+	818.00272	219.7
[M+K]+	838.93206	226.1
[M+H-H2O]+	782.96616	195.0
[M+HCOO]-	844.96710	224.1
[M+CH3COO]-	858.98275	268.4
[M+Na-2H]-	820.94357	211.4
[M]+	799.96835	205.7
[M]-	799.96945	205.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

800.97618

208.8

[M+Na]+

822.95812

210.5

[M-H]-

798.96162

220.4

[M+NH4]+

818.00272

219.7

[M+K]+

838.93206

226.1

[M+H-H2O]+

782.96616

195.0

[M+HCOO]-

844.96710

224.1

[M+CH3COO]-

858.98275

268.4

[M+Na-2H]-

820.94357

211.4

[M]+

799.96835

205.7

[M]-

799.96945

205.7

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

1h,1h-perfluoro-1-hexadecanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe