CID 512156

Chembl79489

Structural Information

Molecular Formula

C₁₈H₂₄N₂O₃

SMILES

CCCCCCCCC1=CC=C(C=C1)OC2=CC(=O)NC(=O)N2

InChI

InChI=1S/C18H24N2O3/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)23-17-13-16(21)19-18(22)20-17/h9-13H,2-8H2,1H3,(H2,19,20,21,22)

InChIKey

USMZLBUVMIEXCW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 316.17868 Da
Monoisotopic Mass: 4.8
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]+	317.18596	175.9
[M+Na]+	339.16790	182.8
[M-H]-	315.17140	176.8
[M+NH4]+	334.21250	186.3
[M+K]+	355.14184	176.3
[M+H-H2O]+	299.17594	166.4
[M+HCOO]-	361.17688	194.0
[M+CH3COO]-	375.19253	202.6
[M+Na-2H]-	337.15335	178.7
[M]+	316.17813	177.6
[M]-	316.17923	177.6

Literature stripe

literature stripe

Patent stripe

patents stripe