106554-16-9 (C36H12F63O4P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C36H12F63O4P/c37-7(38,10(43,44)13(49,50)16(55,56)19(61,62)22(67,68)25(73,74)28(79,80)31(85,86)34(91,92)93)1-4-101-104(100,102-5-2-8(39,40)11(45,46)14(51,52)17(57,58)20(63,64)23(69,70)26(75,76)29(81,82)32(87,88)35(94,95)96)103-6-3-9(41,42)12(47,48)15(53,54)18(59,60)21(65,66)24(71,72)27(77,78)30(83,84)33(89,90)36(97,98)99/h1-6H2

InChIKey

YBJWUCHKFPHEOV-UHFFFAOYSA-N

Compound name

tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl) 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]+	1736.954076	365.9
[M+Na]+	1758.936018	365.9
[M-H]-	1734.939524	374.5
[M+NH4]+	1753.980623	369.5
[M+K]+	1774.909958	370.7
[M+H-H2O]+	1718.944060	361.1
[M+HCOO]-	1780.945001	368.3
[M+CH3COO]-	1794.960651	264.0
[M+Na-2H]-	1756.921466	364.5
[M]+	1735.94625142	350.6
[M]-	1735.94734858	350.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1736.954076

365.9

[M+Na]+

1758.936018

365.9

[M-H]-

1734.939524

374.5

[M+NH4]+

1753.980623

369.5

[M+K]+

1774.909958

370.7

[M+H-H2O]+

1718.944060

361.1

[M+HCOO]-

1780.945001

368.3

[M+CH3COO]-

1794.960651

264.0

[M+Na-2H]-

1756.921466

364.5

[M]+

1735.94625142

350.6

[M]-

1735.94734858

350.6

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

106554-16-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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