CID 483497

Chembl559529

Structural Information

Molecular Formula

C₂₁H₂₂N₂O₃

SMILES

CCC1=C(N(C(=O)NC1=O)CC2=CC=CC=C2)OC3=CC(=CC(=C3)C)C

InChI

InChI=1S/C21H22N2O3/c1-4-18-19(24)22-21(25)23(13-16-8-6-5-7-9-16)20(18)26-17-11-14(2)10-15(3)12-17/h5-12H,4,13H2,1-3H3,(H,22,24,25)

InChIKey

ZWJSLQFRQYUQIA-UHFFFAOYSA-N

Compound name

1-benzyl-6-(3,5-dimethylphenoxy)-5-ethylpyrimidine-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 350.16306 Da
Monoisotopic Mass: 4.0
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]+	351.17034	184.8
[M+Na]+	373.15228	194.9
[M-H]-	349.15578	191.5
[M+NH4]+	368.19688	194.8
[M+K]+	389.12622	188.1
[M+H-H2O]+	333.16032	174.1
[M+HCOO]-	395.16126	204.6
[M+CH3COO]-	409.17691	213.8
[M+Na-2H]-	371.13773	186.6
[M]+	350.16251	187.8
[M]-	350.16361	187.8

Literature stripe

literature stripe

Patent stripe

patents stripe