94200-56-3 (C13H6F23O4P)

Structural Information

Molecular Formula

SMILES

C(COP(=O)(O)O)C(C(C(C(C(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F

InChI

InChI=1S/C13H6F23O4P/c14-3(15,1-2-40-41(37,38)39)5(17,18)7(21,22)9(25,26)11(29,30)10(27,28)8(23,24)6(19,20)4(16,12(31,32)33)13(34,35)36/h1-2H2,(H2,37,38,39)

InChIKey

XVPQHRLANPJWIF-UHFFFAOYSA-N

Compound name

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-icosafluoro-11-(trifluoromethyl)dodecyl] dihydrogen phosphate

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]+	694.970876	199.2
[M+Na]+	716.952818	200.1
[M-H]-	692.956324	210.8
[M+NH4]+	711.997423	209.8
[M+K]+	732.926758	212.6
[M+H-H2O]+	676.960860	179.2
[M+HCOO]-	738.961801	216.6
[M+CH3COO]-	752.977451	258.0
[M+Na-2H]-	714.938266	196.0
[M]+	693.96305142	196.7
[M]-	693.96414858	196.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

694.970876

199.2

[M+Na]+

716.952818

200.1

[M-H]-

692.956324

210.8

[M+NH4]+

711.997423

209.8

[M+K]+

732.926758

212.6

[M+H-H2O]+

676.960860

179.2

[M+HCOO]-

738.961801

216.6

[M+CH3COO]-

752.977451

258.0

[M+Na-2H]-

714.938266

196.0

[M]+

693.96305142

196.7

[M]-

693.96414858

196.7

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

94200-56-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe