CID 12551

Aminometradine

Structural Information

Molecular Formula

C₉H₁₃N₃O₂

SMILES

CCN1C(=O)C=C(N(C1=O)CC=C)N

InChI

InChI=1S/C9H13N3O2/c1-3-5-12-7(10)6-8(13)11(4-2)9(12)14/h3,6H,1,4-5,10H2,2H3

InChIKey

NGXUUAFYUCOICP-UHFFFAOYSA-N

Compound name

6-amino-3-ethyl-1-prop-2-enylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2005
Patents: 195.10077 Da
Monoisotopic Mass: -0.1
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]+	196.108046	140.3
[M+Na]+	218.089988	151.5
[M-H]-	194.093494	141.9
[M+NH4]+	213.134593	157.5
[M+K]+	234.063928	148.0
[M+H-H2O]+	178.098030	133.3
[M+HCOO]-	240.098971	163.6
[M+CH3COO]-	254.114621	187.3
[M+Na-2H]-	216.075436	144.9
[M]+	195.10022142	141.8
[M]-	195.10131858	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe