Perfluorododecyl phosphonic acid (C12H2F25O3P)

Structural Information

Molecular Formula

SMILES

C(C(C(C(C(C(C(F)(F)P(=O)(O)O)(F)F)(F)F)(F)F)(F)F)(F)F)(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C12H2F25O3P/c13-1(14,3(17,18)5(21,22)7(25,26)9(29,30)11(33,34)35)2(15,16)4(19,20)6(23,24)8(27,28)10(31,32)12(36,37)41(38,39)40/h(H2,38,39,40)

InChIKey

JMTSMJGMVHUGPR-UHFFFAOYSA-N

Compound name

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecylphosphonic 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]+	700.941546	199.9
[M+Na]+	722.923488	201.0
[M-H]-	698.926994	212.1
[M+NH4]+	717.968093	210.5
[M+K]+	738.897428	214.1
[M+H-H2O]+	682.931530	180.1
[M+HCOO]-	744.932471	217.1
[M+CH3COO]-	758.948121	258.5
[M+Na-2H]-	720.908936	198.3
[M]+	699.93372142	197.2
[M]-	699.93481858	197.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

700.941546

199.9

[M+Na]+

722.923488

201.0

[M-H]-

698.926994

212.1

[M+NH4]+

717.968093

210.5

[M+K]+

738.897428

214.1

[M+H-H2O]+

682.931530

180.1

[M+HCOO]-

744.932471

217.1

[M+CH3COO]-

758.948121

258.5

[M+Na-2H]-

720.908936

198.3

[M]+

699.93372142

197.2

[M]-

699.93481858

197.2

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

Perfluorododecyl phosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe