Methyl perfluorotridecanoate (C14H3F25O2)

Structural Information

Molecular Formula

SMILES

COC(=O)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

InChI

InChI=1S/C14H3F25O2/c1-41-2(40)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)13(35,36)14(37,38)39/h1H3

InChIKey

MCVGSSHSKHYZGK-UHFFFAOYSA-N

Compound name

methyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-pentacosafluorotridecanoate

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]+	678.980676	194.5
[M+Na]+	700.962618	198.3
[M-H]-	676.966124	206.5
[M+NH4]+	696.007223	207.7
[M+K]+	716.936558	212.0
[M+H-H2O]+	660.970660	181.9
[M+HCOO]-	722.971601	211.6
[M+CH3COO]-	736.987251	259.8
[M+Na-2H]-	698.948066	195.9
[M]+	677.97285142	193.1
[M]-	677.97394858	193.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

678.980676

194.5

[M+Na]+

700.962618

198.3

[M-H]-

676.966124

206.5

[M+NH4]+

696.007223

207.7

[M+K]+

716.936558

212.0

[M+H-H2O]+

660.970660

181.9

[M+HCOO]-

722.971601

211.6

[M+CH3COO]-

736.987251

259.8

[M+Na-2H]-

698.948066

195.9

[M]+

677.97285142

193.1

[M]-

677.97394858

193.1

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

Methyl perfluorotridecanoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe