PubChemLite - [[4-[(heptadecafluorononenyl)oxy]phenyl]methyl]phosphonic acid (C16H8F17O4P)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CP(=O)(O)O)OC(=C(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)F)F

InChI

InChI=1S/C16H8F17O4P/c17-8(9(18)37-7-3-1-6(2-4-7)5-38(34,35)36)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)15(29,30)16(31,32)33/h1-4H,5H2,(H2,34,35,36)

InChIKey

AIOYDPRIRKONCK-UHFFFAOYSA-N

Compound name

[4-(1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluoronon-1-enoxy)phenyl]methylphosphonic acid

Related CIDs

2D Structure

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]+	618.99618	183.2
[M+Na]+	640.97812	188.2
[M-H]-	616.98162	192.5
[M+NH4]+	636.02272	193.6
[M+K]+	656.95206	194.2
[M+H-H2O]+	600.98616	167.3
[M+HCOO]-	662.98710	201.5
[M+CH3COO]-	677.00275	250.1
[M+Na-2H]-	638.96357	178.7
[M]+	617.98835	178.2
[M]-	617.98945	178.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

618.99618

183.2

[M+Na]+

640.97812

188.2

[M-H]-

616.98162

192.5

[M+NH4]+

636.02272

193.6

[M+K]+

656.95206

194.2

[M+H-H2O]+

600.98616

167.3

[M+HCOO]-

662.98710

201.5

[M+CH3COO]-

677.00275

250.1

[M+Na-2H]-

638.96357

178.7

[M]+

617.98835

178.2

[M]-

617.98945

178.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

[[4-[(heptadecafluorononenyl)oxy]phenyl]methyl]phosphonic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe