CID 138394524

Bis(3-(perfluorooctyl)-2-hydroxypropyl) hydrogen phosphate

Structural Information

Molecular Formula
C22H13F34O6P
SMILES
C(C(COP(=O)(O)OCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)O)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/C22H13F34O6P/c23-7(24,9(27,28)11(31,32)13(35,36)15(39,40)17(43,44)19(47,48)21(51,52)53)1-5(57)3-61-63(59,60)62-4-6(58)2-8(25,26)10(29,30)12(33,34)14(37,38)16(41,42)18(45,46)20(49,50)22(54,55)56/h5-6,57-58H,1-4H2,(H,59,60)
InChIKey
NJPNWBVASFWZAK-UHFFFAOYSA-N
Compound name
bis(4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-hydroxyundecyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

1049.9907 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1050.9980 264.3
[M+Na]+ 1072.9799 263.0
[M-H]- 1048.9834 278.8
[M+NH4]+ 1068.0245 276.2
[M+K]+ 1088.9539 279.2
[M+H-H2O]+ 1032.9880 246.4
[M+HCOO]- 1094.9889 272.5
[M+CH3COO]- 1109.0046 281.1
[M+Na-2H]- 1070.9654 261.8
[M]+ 1049.9902 260.9
[M]- 1049.9912 260.9
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.