CID 87950237

Bis(3,3,4,4,5,5,6,6,6-nonafluoro-1-hexanol) hydrogen phosphate

Structural Information

Molecular Formula
C12H9F18O4P
SMILES
C(COP(=O)(O)OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H9F18O4P/c13-5(14,7(17,18)9(21,22)11(25,26)27)1-3-33-35(31,32)34-4-2-6(15,16)8(19,20)10(23,24)12(28,29)30/h1-4H2,(H,31,32)
InChIKey
VWCCNJKABGONRR-UHFFFAOYSA-N
Compound name
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) hydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

6
Patents

589.9951 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.00238 184.4
[M+Na]+ 612.98432 187.0
[M-H]- 588.98782 192.3
[M+NH4]+ 608.02892 194.4
[M+K]+ 628.95826 195.6
[M+H-H2O]+ 572.99236 166.5
[M+HCOO]- 634.99330 204.0
[M+CH3COO]- 649.00895 247.4
[M+Na-2H]- 610.96977 179.7
[M]+ 589.99455 181.3
[M]- 589.99565 181.3
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