CID 512152

Chembl308968

Structural Information

Molecular Formula

C₂₀H₂₉N₃O₃

SMILES

CCCCCCCCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2CCO

InChI

InChI=1S/C20H29N3O3/c1-2-3-4-5-6-7-8-16-9-11-17(12-10-16)21-18-15-19(25)22-20(26)23(18)13-14-24/h9-12,15,21,24H,2-8,13-14H2,1H3,(H,22,25,26)

InChIKey

ZASJAHDQYVPXIG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 359.2209 Da
Monoisotopic Mass: 4.3
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]+	360.22818	188.4
[M+Na]+	382.21012	194.5
[M-H]-	358.21362	189.3
[M+NH4]+	377.25472	197.0
[M+K]+	398.18406	187.6
[M+H-H2O]+	342.21816	178.4
[M+HCOO]-	404.21910	206.9
[M+CH3COO]-	418.23475	215.0
[M+Na-2H]-	380.19557	190.0
[M]+	359.22035	190.5
[M]-	359.22145	190.5

Literature stripe

literature stripe

Patent stripe

patents stripe