CID 512155

Chembl74743

Structural Information

Molecular Formula

C₁₈H₂₅N₃O₃

SMILES

CCCCCCCCOC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2

InChI

InChI=1S/C18H25N3O3/c1-2-3-4-5-6-7-12-24-15-10-8-14(9-11-15)19-16-13-17(22)21-18(23)20-16/h8-11,13H,2-7,12H2,1H3,(H3,19,20,21,22,23)

InChIKey

JYBCJFQFQHAIPG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 331.1896 Da
Monoisotopic Mass: 4.2
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	179.1
[M+Na]+	354.17882	185.2
[M-H]-	330.18232	180.0
[M+NH4]+	349.22342	188.6
[M+K]+	370.15276	178.6
[M+H-H2O]+	314.18686	169.2
[M+HCOO]-	376.18780	198.4
[M+CH3COO]-	390.20345	207.8
[M+Na-2H]-	352.16427	182.5
[M]+	331.18905	180.1
[M]-	331.19015	180.1

Literature stripe

literature stripe

Patent stripe

patents stripe