CID 114756

Refchem:909558

Structural Information

Molecular Formula

C₈H₁₆NO₅P

SMILES

CCCC(=CC(C(=O)O)N)CP(=O)(O)O

InChI

InChI=1S/C8H16NO5P/c1-2-3-6(5-15(12,13)14)4-7(9)8(10)11/h4,7H,2-3,5,9H2,1H3,(H,10,11)(H2,12,13,14)

InChIKey

ZEFQYTSQDVUMEU-UHFFFAOYSA-N

Compound name

2-amino-4-(phosphonomethyl)hept-3-enoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 92
References: 164
Patents: 237.07661 Da
Monoisotopic Mass: -3.1
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]+	238.08389	156.3
[M+Na]+	260.06583	160.3
[M-H]-	236.06933	150.5
[M+NH4]+	255.11043	171.5
[M+K]+	276.03977	159.0
[M+H-H2O]+	220.07387	149.3
[M+HCOO]-	282.07481	177.5
[M+CH3COO]-	296.09046	186.8
[M+Na-2H]-	258.05128	153.6
[M]+	237.07606	154.8
[M]-	237.07716	154.8

Literature stripe

literature stripe

Patent stripe

patents stripe