94231-59-1 (C19H6F35O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C19H6F35O4P/c20-3(21,1-2-58-59(55,56)57)5(23,24)7(27,28)9(31,32)11(35,36)13(39,40)15(43,44)17(47,48)16(45,46)14(41,42)12(37,38)10(33,34)8(29,30)6(25,26)4(22,18(49,50)51)19(52,53)54/h1-2H2,(H2,55,56,57)

InChIKey

VHQPVCVRRDZXSW-UHFFFAOYSA-N

Compound name

[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,18,18,18-dotriacontafluoro-17-(trifluoromethyl)octadecyl] 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]+	994.951736	249.6
[M+Na]+	1016.933678	249.1
[M-H]-	992.937184	263.3
[M+NH4]+	1011.978283	260.8
[M+K]+	1032.907618	264.5
[M+H-H2O]+	976.941720	232.4
[M+HCOO]-	1038.942661	261.9
[M+CH3COO]-	1052.958311	276.5
[M+Na-2H]-	1014.919126	249.6
[M]+	993.94391142	245.7
[M]-	993.94500858	245.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

994.951736

249.6

[M+Na]+

1016.933678

249.1

[M-H]-

992.937184

263.3

[M+NH4]+

1011.978283

260.8

[M+K]+

1032.907618

264.5

[M+H-H2O]+

976.941720

232.4

[M+HCOO]-

1038.942661

261.9

[M+CH3COO]-

1052.958311

276.5

[M+Na-2H]-

1014.919126

249.6

[M]+

993.94391142

245.7

[M]-

993.94500858

245.7

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

94231-59-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe