CID 78146

Guanidine, malonyl-

Structural Information

Molecular Formula

C₄H₅N₃O₂

SMILES

C1C(=O)NC(=NC1=O)N

InChI

InChI=1S/C4H5N3O2/c5-4-6-2(8)1-3(9)7-4/h1H2,(H3,5,6,7,8,9)

InChIKey

BTYNVOQLMBUUMS-UHFFFAOYSA-N

Compound name

2-amino-1H-pyrimidine-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 127.03818 Da
Monoisotopic Mass: -1.5
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]+	128.04546	122.9
[M+Na]+	150.02740	133.3
[M+NH4]+	145.07200	129.4
[M+K]+	166.00134	129.5
[M-H]-	126.03090	122.4
[M+Na-2H]-	148.01285	127.1
[M]+	127.03763	123.7
[M]-	127.03873	123.7

Literature stripe

literature stripe

Patent stripe

patents stripe