CID 3041194

Phenyl propylphosphonate

Structural Information

Molecular Formula

C₉H₁₃O₃P

SMILES

CCCP(=O)(O)OC1=CC=CC=C1

InChI

InChI=1S/C9H13O3P/c1-2-8-13(10,11)12-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,10,11)

InChIKey

CRKIOGSAUZSJOT-UHFFFAOYSA-N

Compound name

phenoxy(propyl)phosphinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 200.06023 Da
Monoisotopic Mass: 1.6
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]+	201.06751	145.0
[M+Na]+	223.04945	152.0
[M-H]-	199.05295	146.0
[M+NH4]+	218.09405	164.0
[M+K]+	239.02339	150.4
[M+H-H2O]+	183.05749	137.3
[M+HCOO]-	245.05843	172.4
[M+CH3COO]-	259.07408	181.2
[M+Na-2H]-	221.03490	149.4
[M]+	200.05968	147.5
[M]-	200.06078	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe