CID 6096852

Chembl105072

Structural Information

Molecular Formula

C₈H₁₃N₃O₃

SMILES

C1=C(NC(=O)NC1=O)NCCCCO

InChI

InChI=1S/C8H13N3O3/c12-4-2-1-3-9-6-5-7(13)11-8(14)10-6/h5,12H,1-4H2,(H3,9,10,11,13,14)

InChIKey

DPVZDRZHJVWNBV-UHFFFAOYSA-N

Compound name

6-(4-hydroxybutylamino)-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 199.09569 Da
Monoisotopic Mass: -0.7
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]+	200.10297	141.4
[M+Na]+	222.08491	149.3
[M-H]-	198.08841	138.6
[M+NH4]+	217.12951	155.8
[M+K]+	238.05885	144.9
[M+H-H2O]+	182.09295	134.4
[M+HCOO]-	244.09389	161.2
[M+CH3COO]-	258.10954	178.2
[M+Na-2H]-	220.07036	147.5
[M]+	199.09514	139.2
[M]-	199.09624	139.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.