PubChemLite - 14-(perfluorooctyl)-3,6,9,12-tetraoxatetradecan-1-ol (C18H21F17O5)

Structural Information

Molecular Formula

SMILES

C(COCCOCCOCCOCCO)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/C18H21F17O5/c19-11(20,1-3-37-5-7-39-9-10-40-8-6-38-4-2-36)12(21,22)13(23,24)14(25,26)15(27,28)16(29,30)17(31,32)18(33,34)35/h36H,1-10H2

InChIKey

SBHNNEAUWILNGA-UHFFFAOYSA-N

Compound name

2-[2-[2-[2-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecoxy)ethoxy]ethoxy]ethoxy]ethanol

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]+	641.11904	191.7
[M+Na]+	663.10098	193.6
[M-H]-	639.10448	196.4
[M+NH4]+	658.14558	200.6
[M+K]+	679.07492	203.9
[M+H-H2O]+	623.10902	180.1
[M+HCOO]-	685.10996	208.4
[M+CH3COO]-	699.12561	256.4
[M+Na-2H]-	661.08643	186.3
[M]+	640.11121	189.9
[M]-	640.11231	189.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

641.11904

191.7

[M+Na]+

663.10098

193.6

[M-H]-

639.10448

196.4

[M+NH4]+

658.14558

200.6

[M+K]+

679.07492

203.9

[M+H-H2O]+

623.10902

180.1

[M+HCOO]-

685.10996

208.4

[M+CH3COO]-

699.12561

256.4

[M+Na-2H]-

661.08643

186.3

[M]+

640.11121

189.9

[M]-

640.11231

189.9

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

14-(perfluorooctyl)-3,6,9,12-tetraoxatetradecan-1-ol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe