CID 512147

Chembl77919

Structural Information

Molecular Formula

C₁₉H₂₇N₃O₃

SMILES

CCCCCCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2CCOC

InChI

InChI=1S/C19H27N3O3/c1-3-4-5-6-7-15-8-10-16(11-9-15)20-17-14-18(23)21-19(24)22(17)12-13-25-2/h8-11,14,20H,3-7,12-13H2,1-2H3,(H,21,23,24)

InChIKey

NXKHBUOIWJMVDL-UHFFFAOYSA-N

Compound name

6-(4-hexylanilino)-1-(2-methoxyethyl)pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 345.20523 Da
Monoisotopic Mass: 3.8
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]+	346.21251	183.9
[M+Na]+	368.19445	190.9
[M-H]-	344.19795	186.4
[M+NH4]+	363.23905	193.8
[M+K]+	384.16839	185.0
[M+H-H2O]+	328.20249	173.8
[M+HCOO]-	390.20343	204.3
[M+CH3COO]-	404.21908	214.3
[M+Na-2H]-	366.17990	186.4
[M]+	345.20468	187.5
[M]-	345.20578	187.5

Literature stripe

literature stripe

Patent stripe

patents stripe