CID 52689

3-amino-3-phosphonobutyric acid

Structural Information

Molecular Formula

C₄H₁₀NO₅P

SMILES

CC(CC(=O)O)(N)P(=O)(O)O

InChI

InChI=1S/C4H10NO5P/c1-4(5,2-3(6)7)11(8,9)10/h2,5H2,1H3,(H,6,7)(H2,8,9,10)

InChIKey

FCZSLDKFCPPVAD-UHFFFAOYSA-N

Compound name

3-amino-3-phosphonobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 183.02966 Da
Monoisotopic Mass: -5.0
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]+	184.03694	137.3
[M+Na]+	206.01888	141.9
[M+NH4]+	201.06348	140.6
[M+K]+	221.99282	142.9
[M-H]-	182.02238	131.3
[M+Na-2H]-	204.00433	136.1
[M]+	183.02911	135.5
[M]-	183.03021	135.5

Literature stripe

literature stripe

Patent stripe

patents stripe