CID 509278

Chembl64093

Structural Information

Molecular Formula

C₁₆H₂₁N₃O₃

SMILES

CCC1=C(C=CC(=C1)NC2=CC(=O)N(C(=O)N2)CCCO)C

InChI

InChI=1S/C16H21N3O3/c1-3-12-9-13(6-5-11(12)2)17-14-10-15(21)19(7-4-8-20)16(22)18-14/h5-6,9-10,17,20H,3-4,7-8H2,1-2H3,(H,18,22)

InChIKey

FVGLDJUYIUWVDL-UHFFFAOYSA-N

Compound name

6-(3-ethyl-4-methylanilino)-3-(3-hydroxypropyl)-1H-pyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 6
Patents: 303.1583 Da
Monoisotopic Mass: 1.8
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]+	304.16558	171.6
[M+Na]+	326.14752	180.4
[M-H]-	302.15102	173.7
[M+NH4]+	321.19212	182.9
[M+K]+	342.12146	174.5
[M+H-H2O]+	286.15556	162.7
[M+HCOO]-	348.15650	191.5
[M+CH3COO]-	362.17215	204.4
[M+Na-2H]-	324.13297	174.4
[M]+	303.15775	172.8
[M]-	303.15885	172.8

Literature stripe

literature stripe

Patent stripe

patents stripe