CID 512149

Chembl306578

Structural Information

Molecular Formula

C₁₈H₂₅N₃O₃

SMILES

CCCCCCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2CCO

InChI

InChI=1S/C18H25N3O3/c1-2-3-4-5-6-14-7-9-15(10-8-14)19-16-13-17(23)20-18(24)21(16)11-12-22/h7-10,13,19,22H,2-6,11-12H2,1H3,(H,20,23,24)

InChIKey

NPVGOZKIEBNNLS-UHFFFAOYSA-N

Compound name

6-(4-hexylanilino)-1-(2-hydroxyethyl)pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 331.1896 Da
Monoisotopic Mass: 3.2
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]+	332.19688	179.8
[M+Na]+	354.17882	186.8
[M-H]-	330.18232	181.1
[M+NH4]+	349.22342	189.6
[M+K]+	370.15276	180.3
[M+H-H2O]+	314.18686	170.2
[M+HCOO]-	376.18780	199.0
[M+CH3COO]-	390.20345	209.1
[M+Na-2H]-	352.16427	182.4
[M]+	331.18905	181.2
[M]-	331.19015	181.2

Literature stripe

literature stripe

Patent stripe

patents stripe