1158182-59-2 (C14H9F22O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C14H9F22O4P/c15-5(16,7(19,20)9(23,24)10(25,26)12(29,30)14(34,35)36)1-3-39-41(37,38)40-4-2-6(17,18)8(21,22)11(27,28)13(31,32)33/h1-4H2,(H,37,38)

InChIKey

RTWBXVKDNXSYBW-UHFFFAOYSA-N

Compound name

3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl hydrogen 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]+	690.995976	200.8
[M+Na]+	712.977918	202.5
[M-H]-	688.981424	211.0
[M+NH4]+	708.022523	212.3
[M+K]+	728.951858	214.3
[M+H-H2O]+	672.985960	181.9
[M+HCOO]-	734.986901	219.0
[M+CH3COO]-	749.002551	260.1
[M+Na-2H]-	710.963366	196.9
[M]+	689.98815142	198.2
[M]-	689.98924858	198.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

690.995976

200.8

[M+Na]+

712.977918

202.5

[M-H]-

688.981424

211.0

[M+NH4]+

708.022523

212.3

[M+K]+

728.951858

214.3

[M+H-H2O]+

672.985960

181.9

[M+HCOO]-

734.986901

219.0

[M+CH3COO]-

749.002551

260.1

[M+Na-2H]-

710.963366

196.9

[M]+

689.98815142

198.2

[M]-

689.98924858

198.2

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

1158182-59-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe