CID 133152

4-hydroxymephobarbital

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₄

SMILES

CCC1(C(=O)NC(=O)N(C1=O)C)C2=CC=C(C=C2)O

InChI

InChI=1S/C13H14N2O4/c1-3-13(8-4-6-9(16)7-5-8)10(17)14-12(19)15(2)11(13)18/h4-7,16H,3H2,1-2H3,(H,14,17,19)

InChIKey

ARGUVULFWSAUDV-UHFFFAOYSA-N

Compound name

5-ethyl-5-(4-hydroxyphenyl)-1-methyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 262.09537 Da
Monoisotopic Mass: 1.5
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]+	263.102646	157.3
[M+Na]+	285.084588	166.6
[M-H]-	261.088094	159.4
[M+NH4]+	280.129193	172.3
[M+K]+	301.058528	162.5
[M+H-H2O]+	245.092630	150.3
[M+HCOO]-	307.093571	173.4
[M+CH3COO]-	321.109221	192.1
[M+Na-2H]-	283.070036	160.0
[M]+	262.09482142	155.2
[M]-	262.09591858	155.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.