CID 210096

20942-22-7

Structural Information

Molecular Formula

C₁₄H₁₄N₂O₄

SMILES

CC(=O)CCC1C(=O)NC(=O)N(C1=O)C2=CC=CC=C2

InChI

InChI=1S/C14H14N2O4/c1-9(17)7-8-11-12(18)15-14(20)16(13(11)19)10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,15,18,20)

InChIKey

WTMIEMJOWOUDNF-UHFFFAOYSA-N

Compound name

5-(3-oxobutyl)-1-phenyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 274.09537 Da
Monoisotopic Mass: 0.6
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]+	275.102646	160.6
[M+Na]+	297.084588	167.9
[M-H]-	273.088094	163.1
[M+NH4]+	292.129193	173.2
[M+K]+	313.058528	163.9
[M+H-H2O]+	257.092630	152.2
[M+HCOO]-	319.093571	177.0
[M+CH3COO]-	333.109221	196.8
[M+Na-2H]-	295.070036	161.4
[M]+	274.09482142	158.5
[M]-	274.09591858	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe