Perfluoro ether ttetradecanoic acid (C13HF25O3)

Structural Information

Molecular Formula

SMILES

C(=O)(C(C(C(C(C(C(C(C(C(C(C(OC(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/C13HF25O3/c14-2(15,1(39)40)3(16,17)4(18,19)5(20,21)6(22,23)7(24,25)8(26,27)9(28,29)10(30,31)11(32,33)12(34,35)41-13(36,37)38/h(H,39,40)

InChIKey

BOQFNZNZFMLWHG-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-docosafluoro-12-(trifluoromethoxy)dodecanoic acid

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]+	680.959916	189.8
[M+Na]+	702.941858	192.7
[M-H]-	678.945364	202.2
[M+NH4]+	697.986463	202.1
[M+K]+	718.915798	206.3
[M+H-H2O]+	662.949900	176.6
[M+HCOO]-	724.950841	206.0
[M+CH3COO]-	738.966491	257.9
[M+Na-2H]-	700.927306	191.0
[M]+	679.95209142	188.0
[M]-	679.95318858	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

680.959916

189.8

[M+Na]+

702.941858

192.7

[M-H]-

678.945364

202.2

[M+NH4]+

697.986463

202.1

[M+K]+

718.915798

206.3

[M+H-H2O]+

662.949900

176.6

[M+HCOO]-

724.950841

206.0

[M+CH3COO]-

738.966491

257.9

[M+Na-2H]-

700.927306

191.0

[M]+

679.95209142

188.0

[M]-

679.95318858

188.0

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

Perfluoro ether ttetradecanoic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe