CID 512148

Chembl80215

Structural Information

Molecular Formula

C₂₀H₂₉N₃O₃

SMILES

CCCCCCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2CCCOC

InChI

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

InChIKey

SDQRCNDEZMTBNN-UHFFFAOYSA-N

Compound name

6-(4-hexylanilino)-1-(3-methoxypropyl)pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 359.2209 Da
Monoisotopic Mass: 4.1
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	188.3
[M+Na]+	382.21012	194.8
[M-H]-	358.21362	190.6
[M+NH4]+	377.25472	197.6
[M+K]+	398.18406	188.7
[M+H-H2O]+	342.21816	177.9
[M+HCOO]-	404.21910	208.3
[M+CH3COO]-	418.23475	217.3
[M+Na-2H]-	380.19557	190.3
[M]+	359.22035	192.2
[M]-	359.22145	192.2

Literature stripe

literature stripe

Patent stripe

patents stripe