CID 512143

Chembl74742

Structural Information

Molecular Formula

C₁₈H₂₅N₃O₂

SMILES

CCCCCCCCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2

InChI

InChI=1S/C18H25N3O2/c1-2-3-4-5-6-7-8-14-9-11-15(12-10-14)19-16-13-17(22)21-18(23)20-16/h9-13H,2-8H2,1H3,(H3,19,20,21,22,23)

InChIKey

WODMQPQPAYKMLD-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 315.19467 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]+	316.20195	176.5
[M+Na]+	338.18389	182.8
[M-H]-	314.18739	177.4
[M+NH4]+	333.22849	186.7
[M+K]+	354.15783	175.6
[M+H-H2O]+	298.19193	166.9
[M+HCOO]-	360.19287	195.6
[M+CH3COO]-	374.20852	205.6
[M+Na-2H]-	336.16934	179.8
[M]+	315.19412	176.1
[M]-	315.19522	176.1

Literature stripe

literature stripe

Patent stripe

patents stripe