CID 71752847

Tris[2-(perfluorodecyl)ethyl] phosphate

Structural Information

Molecular Formula
C36H12F63O4P
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

compound 2d structure
1
Annotation Hits

0
References

3
Patents

1735.9468 Da
Monoisotopic Mass

22.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1736.9541 152.5
[M+Na]+ 1758.9360 152.5
[M+NH4]+ 1753.9806 152.5
[M+K]+ 1774.9100 152.5
[M-H]- 1734.9395 152.5
[M+Na-2H]- 1756.9215 152.5
[M]+ 1735.9463 152.5
[M]- 1735.9473 152.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe