CID 17819774

Methyl 4-phosphonobutanoate

Structural Information

Molecular Formula

C₅H₁₁O₅P

SMILES

COC(=O)CCCP(=O)(O)O

InChI

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

InChIKey

XIXDNVXWIJHPPY-UHFFFAOYSA-N

Compound name

(4-methoxy-4-oxobutyl)phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 182.03441 Da
Monoisotopic Mass: -1.4
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	137.9
[M+Na]+	205.02363	144.9
[M+NH4]+	200.06823	142.4
[M+K]+	220.99757	143.3
[M-H]-	181.02713	133.1
[M+Na-2H]-	203.00908	138.0
[M]+	182.03386	136.9
[M]-	182.03496	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe