CID 3067595

1-methyl 3-amino-3-phosphonobutanoate

Structural Information

Molecular Formula

C₅H₁₂NO₅P

SMILES

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

InChI

InChI=1S/C5H12NO5P/c1-5(6,12(8,9)10)3-4(7)11-2/h3,6H2,1-2H3,(H2,8,9,10)

InChIKey

MFFLYHZDGXRYHQ-UHFFFAOYSA-N

Compound name

(2-amino-4-methoxy-4-oxobutan-2-yl)phosphonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 197.0453 Da
Monoisotopic Mass: -4.6
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]+	198.05258	142.8
[M+Na]+	220.03452	149.0
[M-H]-	196.03802	139.0
[M+NH4]+	215.07912	160.6
[M+K]+	236.00846	149.3
[M+H-H2O]+	180.04256	136.6
[M+HCOO]-	242.04350	166.7
[M+CH3COO]-	256.05915	179.6
[M+Na-2H]-	218.01997	145.9
[M]+	197.04475	143.5
[M]-	197.04585	143.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.