CID 2897885

2,2,3,3,4,4,4-heptafluoro-1-phenylbutyl hydrogen phenylphosphonate

Structural Information

Molecular Formula
C16H12F7O3P
SMILES
C1=CC=C(C=C1)C(C(C(C(F)(F)F)(F)F)(F)F)OP(=O)(C2=CC=CC=C2)O
InChI
InChI=1S/C16H12F7O3P/c17-14(18,15(19,20)16(21,22)23)13(11-7-3-1-4-8-11)26-27(24,25)12-9-5-2-6-10-12/h1-10,13H,(H,24,25)
InChIKey
WQPHWZFYAVBLJS-UHFFFAOYSA-N
Compound name
(2,2,3,3,4,4,4-heptafluoro-1-phenylbutoxy)-phenylphosphinic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

416.04123 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.04851 191.0
[M+Na]+ 439.03045 197.4
[M-H]- 415.03395 186.0
[M+NH4]+ 434.07505 200.1
[M+K]+ 455.00439 192.9
[M+H-H2O]+ 399.03849 175.9
[M+HCOO]- 461.03943 203.7
[M+CH3COO]- 475.05508 219.0
[M+Na-2H]- 437.01590 192.5
[M]+ 416.04068 181.9
[M]- 416.04178 181.9
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

patents stripe