CID 53756597

252237-40-4

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

2
Annotation Hits: 0
References: 435
Patents: 427.9847 Da
Monoisotopic Mass: 3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	428.99198	180.4
[M+Na]+	450.97392	180.0
[M+NH4]+	446.01852	179.2
[M+K]+	466.94786	179.1
[M-H]-	426.97742	175.5
[M+Na-2H]-	448.95937	178.3
[M]+	427.98415	178.8
[M]-	427.98525	178.8

Literature stripe

literature stripe

Patent stripe

patents stripe