CID 4377776

2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl bis(2,2,2-trifluoroethyl) phosphate

Structural Information

Molecular Formula
C15H10F15O4P
SMILES
C1=CC=C(C=C1)C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)OP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChI
InChI=1S/C15H10F15O4P/c16-10(17,18)6-32-35(31,33-7-11(19,20)21)34-9(8-4-2-1-3-5-8)12(22,23)13(24,25)14(26,27)15(28,29)30/h1-5,9H,6-7H2
InChIKey
KXKGSRABVIHXEF-UHFFFAOYSA-N
Compound name
(2,2,3,3,4,4,5,5,5-nonafluoro-1-phenylpentyl) bis(2,2,2-trifluoroethyl) phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

570.0077 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.01498 174.9
[M+Na]+ 592.99692 181.6
[M-H]- 569.00042 181.2
[M+NH4]+ 588.04152 186.5
[M+K]+ 608.97086 184.8
[M+H-H2O]+ 553.00496 161.8
[M+HCOO]- 615.00590 198.2
[M+CH3COO]- 629.02155 245.6
[M+Na-2H]- 590.98237 170.9
[M]+ 570.00715 171.9
[M]- 570.00825 171.9
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.