CID 4479246

(s)-isowillardiine

Structural Information

Molecular Formula

C₇H₉N₃O₄

SMILES

C1=CNC(=O)N(C1=O)CC(C(=O)O)N

InChI

InChI=1S/C7H9N3O4/c8-4(6(12)13)3-10-5(11)1-2-9-7(10)14/h1-2,4H,3,8H2,(H,9,14)(H,12,13)

InChIKey

AZSWUZQIIMMKOZ-UHFFFAOYSA-N

Compound name

2-amino-3-(2,4-dioxo-1H-pyrimidin-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 2
Patents: 199.05931 Da
Monoisotopic Mass: -4.4
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]+	200.06659	138.6
[M+Na]+	222.04853	147.0
[M-H]-	198.05203	137.1
[M+NH4]+	217.09313	153.1
[M+K]+	238.02247	144.4
[M+H-H2O]+	182.05657	131.6
[M+HCOO]-	244.05751	158.0
[M+CH3COO]-	258.07316	180.3
[M+Na-2H]-	220.03398	142.3
[M]+	199.05876	136.4
[M]-	199.05986	136.4

Literature stripe

literature stripe

Patent stripe

patents stripe