CID 53756597

2-(perfluorohexyl)ethyl phosphonic acid

Structural Information

Molecular Formula
C8H6F13O3P
SMILES
C(CP(=O)(O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C8H6F13O3P/c9-3(10,1-2-25(22,23)24)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2,(H2,22,23,24)
InChIKey
DEXIXSRZQUFPIK-UHFFFAOYSA-N
Compound name
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

453
Patents

427.9847 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.99198 156.1
[M+Na]+ 450.97392 159.9
[M-H]- 426.97742 161.0
[M+NH4]+ 446.01852 161.5
[M+K]+ 466.94786 163.4
[M+H-H2O]+ 410.98196 139.2
[M+HCOO]- 472.98290 176.5
[M+CH3COO]- 486.99855 220.4
[M+Na-2H]- 448.95937 151.5
[M]+ 427.98415 152.6
[M]- 427.98525 152.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe