CID 100384

Acetic acid, phosphono-, 1-propyl ester

Structural Information

Molecular Formula

C₅H₁₁O₅P

SMILES

CCCOC(=O)CP(=O)(O)O

InChI

InChI=1S/C5H11O5P/c1-2-3-10-5(6)4-11(7,8)9/h2-4H2,1H3,(H2,7,8,9)

InChIKey

IJDMZPXMWIFWON-UHFFFAOYSA-N

Compound name

(2-oxo-2-propoxyethyl)phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 62
Patents: 182.03441 Da
Monoisotopic Mass: -0.8
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]+	183.04169	138.9
[M+Na]+	205.02363	145.8
[M-H]-	181.02713	135.4
[M+NH4]+	200.06823	158.0
[M+K]+	220.99757	145.8
[M+H-H2O]+	165.03167	132.6
[M+HCOO]-	227.03261	164.1
[M+CH3COO]-	241.04826	174.6
[M+Na-2H]-	203.00908	141.6
[M]+	182.03386	142.2
[M]-	182.03496	142.2

Literature stripe

literature stripe

Patent stripe

patents stripe