CID 2829397

Bis(2,2,3,3,4,4,4-heptafluorobutyl) phenylphosphonate

Structural Information

Molecular Formula
C14H9F14O3P
SMILES
C1=CC=C(C=C1)P(=O)(OCC(C(C(F)(F)F)(F)F)(F)F)OCC(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H9F14O3P/c15-9(16,11(19,20)13(23,24)25)6-30-32(29,8-4-2-1-3-5-8)31-7-10(17,18)12(21,22)14(26,27)28/h1-5H,6-7H2
InChIKey
MXDLFIUWYJPRPF-UHFFFAOYSA-N
Compound name
bis(2,2,3,3,4,4,4-heptafluorobutoxy)phosphorylbenzene
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

522.0066 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 523.01388 212.6
[M+Na]+ 544.99582 172.4
[M-H]- 520.99932 170.0
[M+NH4]+ 540.04042 175.0
[M+K]+ 560.96976 216.9
[M+H-H2O]+ 505.00386 194.4
[M+HCOO]- 567.00480 191.5
[M+CH3COO]- 581.02045 238.9
[M+Na-2H]- 542.98127 214.6
[M]+ 522.00605 163.2
[M]- 522.00715 163.2
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.