CID 137951689

(3-oxoheptyl)phosphonic acid

Structural Information

Molecular Formula

C₇H₁₅O₄P

SMILES

CCCCC(=O)CCP(=O)(O)O

InChI

InChI=1S/C7H15O4P/c1-2-3-4-7(8)5-6-12(9,10)11/h2-6H2,1H3,(H2,9,10,11)

InChIKey

DUKQXDCNTQLVCQ-UHFFFAOYSA-N

Compound name

3-oxoheptylphosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 194.0708 Da
Monoisotopic Mass: -0.6
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]+	195.078076	146.1
[M+Na]+	217.060018	152.2
[M-H]-	193.063524	142.3
[M+NH4]+	212.104623	164.7
[M+K]+	233.033958	151.2
[M+H-H2O]+	177.068060	139.7
[M+HCOO]-	239.069001	170.4
[M+CH3COO]-	253.084651	179.2
[M+Na-2H]-	215.045466	147.5
[M]+	194.07025142	148.8
[M]-	194.07134858	148.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.