Tris[2-(perfluorooctyl)ethyl] phosphate (C30H12F51O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C30H12F51O4P/c31-7(32,10(37,38)13(43,44)16(49,50)19(55,56)22(61,62)25(67,68)28(73,74)75)1-4-83-86(82,84-5-2-8(33,34)11(39,40)14(45,46)17(51,52)20(57,58)23(63,64)26(69,70)29(76,77)78)85-6-3-9(35,36)12(41,42)15(47,48)18(53,54)21(59,60)24(65,66)27(71,72)30(79,80)81/h1-6H2

InChIKey

LWAHZPPAFSQPGA-UHFFFAOYSA-N

Compound name

tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 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]+	1436.973276	320.6
[M+Na]+	1458.955218	320.4
[M-H]-	1434.958724	331.9
[M+NH4]+	1453.999823	328.2
[M+K]+	1474.929158	330.7
[M+H-H2O]+	1418.963260	311.5
[M+HCOO]-	1480.964201	326.8
[M+CH3COO]-	1494.979851	274.2
[M+Na-2H]-	1456.940666	321.2
[M]+	1435.96545142	309.0
[M]-	1435.96654858	309.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1436.973276

320.6

[M+Na]+

1458.955218

320.4

[M-H]-

1434.958724

331.9

[M+NH4]+

1453.999823

328.2

[M+K]+

1474.929158

330.7

[M+H-H2O]+

1418.963260

311.5

[M+HCOO]-

1480.964201

326.8

[M+CH3COO]-

1494.979851

274.2

[M+Na-2H]-

1456.940666

321.2

[M]+

1435.96545142

309.0

[M]-

1435.96654858

309.0

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

Tris[2-(perfluorooctyl)ethyl] phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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