CID 512154

Chembl312142

Structural Information

Molecular Formula

C₁₆H₂₁N₃O₃

SMILES

CCCCCCOC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2

InChI

InChI=1S/C16H21N3O3/c1-2-3-4-5-10-22-13-8-6-12(7-9-13)17-14-11-15(20)19-16(21)18-14/h6-9,11H,2-5,10H2,1H3,(H3,17,18,19,20,21)

InChIKey

PHXSARWHOYDHPE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 303.1583 Da
Monoisotopic Mass: 3.1
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]+	304.16558	170.5
[M+Na]+	326.14752	177.4
[M-H]-	302.15102	171.8
[M+NH4]+	321.19212	181.1
[M+K]+	342.12146	171.3
[M+H-H2O]+	286.15556	161.0
[M+HCOO]-	348.15650	190.4
[M+CH3COO]-	362.17215	201.8
[M+Na-2H]-	324.13297	174.9
[M]+	303.15775	170.8
[M]-	303.15885	170.8

Literature stripe

literature stripe

Patent stripe

patents stripe