CID 138394517

Tris(2-(perfluorotetradecanyl)ethyl)phosphate

Structural Information

Molecular Formula
C48H12F87O4P
SMILES
C(COP(=O)(OCCC(C(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)(F)F)(F)F)OCCC(C(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)(F)F)(F)F)C(C(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)(F)F)(F)F
InChI
InChI=1S/C48H12F87O4P/c49-7(50,10(55,56)13(61,62)16(67,68)19(73,74)22(79,80)25(85,86)28(91,92)31(97,98)34(103,104)37(109,110)40(115,116)43(121,122)46(127,128)129)1-4-137-140(136,138-5-2-8(51,52)11(57,58)14(63,64)17(69,70)20(75,76)23(81,82)26(87,88)29(93,94)32(99,100)35(105,106)38(111,112)41(117,118)44(123,124)47(130,131)132)139-6-3-9(53,54)12(59,60)15(65,66)18(71,72)21(77,78)24(83,84)27(89,90)30(95,96)33(101,102)36(107,108)39(113,114)42(119,120)45(125,126)48(133,134)135/h1-6H2
InChIKey
KFHDQTKUUBFHAY-UHFFFAOYSA-N
Compound name
tris(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-nonacosafluorohexadecyl) phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

2335.9084 Da
Monoisotopic Mass

30.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 2336.9157 388.9
[M+Na]+ 2358.8976 388.8
[M-H]- 2334.9011 391.8
[M+NH4]+ 2353.9422 389.1
[M+K]+ 2374.8716 389.0
[M+H-H2O]+ 2318.9057 387.7
[M+HCOO]- 2380.9066 388.5
[M+CH3COO]- 2394.9223 255.2
[M+Na-2H]- 2356.8831 386.2
[M]+ 2335.9079 380.9
[M]- 2335.9089 380.9
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.