CID 48575

Benzylbutylbarbiturate

Structural Information

Molecular Formula

C₁₅H₁₈N₂O₃

SMILES

CCCCC1(C(=O)NC(=O)NC1=O)CC2=CC=CC=C2

InChI

InChI=1S/C15H18N2O3/c1-2-3-9-15(10-11-7-5-4-6-8-11)12(18)16-14(20)17-13(15)19/h4-8H,2-3,9-10H2,1H3,(H2,16,17,18,19,20)

InChIKey

XDNQMQVXDKJOET-UHFFFAOYSA-N

Compound name

5-benzyl-5-butyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 274.13174 Da
Monoisotopic Mass: 2.6
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]+	275.139016	164.3
[M+Na]+	297.120958	170.9
[M-H]-	273.124464	165.1
[M+NH4]+	292.165563	178.2
[M+K]+	313.094898	165.6
[M+H-H2O]+	257.129000	156.3
[M+HCOO]-	319.129941	179.5
[M+CH3COO]-	333.145591	193.3
[M+Na-2H]-	295.106406	167.0
[M]+	274.13119142	160.5
[M]-	274.13228858	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe