CID 512099

Sodium phenyl ethoxycarbonylphosphonate

Structural Information

Molecular Formula

C₉H₁₁O₅P

SMILES

CCOC(=O)P(=O)(O)OC1=CC=CC=C1

InChI

InChI=1S/C9H11O5P/c1-2-13-9(10)15(11,12)14-8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,11,12)

InChIKey

LMERQOPJWRIKCW-UHFFFAOYSA-N

Compound name

ethoxycarbonyl(phenoxy)phosphinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 230.03441 Da
Monoisotopic Mass: 1.3
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]+	231.04169	148.4
[M+Na]+	253.02363	155.2
[M-H]-	229.02713	149.6
[M+NH4]+	248.06823	165.9
[M+K]+	268.99757	154.8
[M+H-H2O]+	213.03167	140.4
[M+HCOO]-	275.03261	175.5
[M+CH3COO]-	289.04826	184.6
[M+Na-2H]-	251.00908	152.1
[M]+	230.03386	152.4
[M]-	230.03496	152.4

Literature stripe

literature stripe

Patent stripe

patents stripe