CID 138396274

Tris(2-(perfluorododecyl)ethyl)phosphate

Structural Information

Molecular Formula
C42H12F75O4P
SMILES
C(COP(=O)(OCCC(C(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)(F)F)(F)F)OCCC(C(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)(F)F)(F)F)C(C(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)(F)F)(F)F
InChI
InChI=1S/C42H12F75O4P/c43-7(44,10(49,50)13(55,56)16(61,62)19(67,68)22(73,74)25(79,80)28(85,86)31(91,92)34(97,98)37(103,104)40(109,110)111)1-4-119-122(118,120-5-2-8(45,46)11(51,52)14(57,58)17(63,64)20(69,70)23(75,76)26(81,82)29(87,88)32(93,94)35(99,100)38(105,106)41(112,113)114)121-6-3-9(47,48)12(53,54)15(59,60)18(65,66)21(71,72)24(77,78)27(83,84)30(89,90)33(95,96)36(101,102)39(107,108)42(115,116)117/h1-6H2
InChIKey
JKDZBIHMORMGRL-UHFFFAOYSA-N
Compound name
tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-pentacosafluorotetradecyl) phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

2035.9276 Da
Monoisotopic Mass

26.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2036.9349 152.5
[M+Na]+ 2058.9168 152.5
[M+NH4]+ 2053.9614 152.5
[M+K]+ 2074.8908 152.5
[M-H]- 2034.9203 152.5
[M+Na-2H]- 2056.9023 152.5
[M]+ 2035.9271 152.5
[M]- 2035.9281 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

No patent data available for this compound.