CID 512142

Chembl77277

Structural Information

Molecular Formula

C₁₆H₂₁N₃O₂

SMILES

CCCCCCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2

InChI

InChI=1S/C16H21N3O2/c1-2-3-4-5-6-12-7-9-13(10-8-12)17-14-11-15(20)19-16(21)18-14/h7-11H,2-6H2,1H3,(H3,17,18,19,20,21)

InChIKey

GIFSCTHNEDNRRV-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 287.1634 Da
Monoisotopic Mass: 3.7
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]+	288.17068	167.8
[M+Na]+	310.15262	175.0
[M-H]-	286.15612	169.1
[M+NH4]+	305.19722	179.2
[M+K]+	326.12656	168.2
[M+H-H2O]+	270.16066	158.7
[M+HCOO]-	332.16160	187.6
[M+CH3COO]-	346.17725	199.6
[M+Na-2H]-	308.13807	172.2
[M]+	287.16285	166.8
[M]-	287.16395	166.8

Literature stripe

literature stripe

Patent stripe

patents stripe