CID 258954

2-amino-3-(pyrimidin-4-yl)propanoic acid dihydrochloride

Structural Information

Molecular Formula

C₇H₉N₃O₂

SMILES

C1=CN=CN=C1CC(C(=O)O)N

InChI

InChI=1S/C7H9N3O2/c8-6(7(11)12)3-5-1-2-9-4-10-5/h1-2,4,6H,3,8H2,(H,11,12)

InChIKey

VPAWHCGYWCVBBF-UHFFFAOYSA-N

Compound name

2-amino-3-pyrimidin-4-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 167.06947 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]+	168.076746	134.3
[M+Na]+	190.058688	141.0
[M-H]-	166.062194	133.5
[M+NH4]+	185.103293	150.5
[M+K]+	206.032628	139.3
[M+H-H2O]+	150.066730	126.9
[M+HCOO]-	212.067671	154.5
[M+CH3COO]-	226.083321	177.2
[M+Na-2H]-	188.044136	140.1
[M]+	167.06892142	131.8
[M]-	167.07001858	131.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe