CID 512150

Chembl80579

Structural Information

Molecular Formula

C₁₉H₂₇N₃O₃

SMILES

CCCCCCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2CCCO

InChI

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

InChIKey

JPFHADSFUJGFIC-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 345.20523 Da
Monoisotopic Mass: 3.6
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	184.1
[M+Na]+	368.19445	190.6
[M-H]-	344.19795	185.3
[M+NH4]+	363.23905	193.3
[M+K]+	384.16839	184.0
[M+H-H2O]+	328.20249	174.3
[M+HCOO]-	390.20343	203.0
[M+CH3COO]-	404.21908	212.0
[M+Na-2H]-	366.17990	186.2
[M]+	345.20468	185.9
[M]-	345.20578	185.9

Literature stripe

literature stripe

Patent stripe

patents stripe