CID 512144

Chembl262759

Structural Information

Molecular Formula

C₁₇H₂₃N₃O₂

SMILES

CCCCCCC1=CC=C(C=C1)NC2=CC(=O)NC(=O)N2C

InChI

InChI=1S/C17H23N3O2/c1-3-4-5-6-7-13-8-10-14(11-9-13)18-15-12-16(21)19-17(22)20(15)2/h8-12,18H,3-7H2,1-2H3,(H,19,21,22)

InChIKey

TWJLLYRTEFJJPS-UHFFFAOYSA-N

Compound name

6-(4-hexylanilino)-1-methylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 301.17902 Da
Monoisotopic Mass: 3.9
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]+	302.18630	172.4
[M+Na]+	324.16824	180.5
[M-H]-	300.17174	175.3
[M+NH4]+	319.21284	184.2
[M+K]+	340.14218	174.4
[M+H-H2O]+	284.17628	162.9
[M+HCOO]-	346.17722	193.3
[M+CH3COO]-	360.19287	206.2
[M+Na-2H]-	322.15369	175.9
[M]+	301.17847	173.9
[M]-	301.17957	173.9

Literature stripe

literature stripe

Patent stripe

patents stripe