Xep7d76s9y (C18H9F30O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H9F30O4P/c19-5(20,7(23,24)9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)45)1-3-51-53(49,50)52-4-2-6(21,22)8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(46,47)48/h1-4H2,(H,49,50)

InChIKey

CJBCFHAFRXBPBY-UHFFFAOYSA-N

Compound name

bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-pentadecafluorononyl) 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]+	890.983226	233.2
[M+Na]+	912.965168	233.5
[M-H]-	888.968674	246.0
[M+NH4]+	908.009773	245.7
[M+K]+	928.939108	248.9
[M+H-H2O]+	872.973210	214.8
[M+HCOO]-	934.974151	248.1
[M+CH3COO]-	948.989801	275.9
[M+Na-2H]-	910.950616	231.6
[M]+	889.97540142	230.7
[M]-	889.97649858	230.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

890.983226

233.2

[M+Na]+

912.965168

233.5

[M-H]-

888.968674

246.0

[M+NH4]+

908.009773

245.7

[M+K]+

928.939108

248.9

[M+H-H2O]+

872.973210

214.8

[M+HCOO]-

934.974151

248.1

[M+CH3COO]-

948.989801

275.9

[M+Na-2H]-

910.950616

231.6

[M]+

889.97540142

230.7

[M]-

889.97649858

230.7

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

Xep7d76s9y

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe