CID 6473

Butethal

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₃

SMILES

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

InChI

InChI=1S/C10H16N2O3/c1-3-5-6-10(4-2)7(13)11-9(15)12-8(10)14/h3-6H2,1-2H3,(H2,11,12,13,14,15)

InChIKey

STDBAQMTJLUMFW-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 40
References: 3721
Patents: 212.11609 Da
Monoisotopic Mass: 1.7
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]+	213.123366	147.3
[M+Na]+	235.105308	154.9
[M-H]-	211.108814	145.3
[M+NH4]+	230.149913	164.3
[M+K]+	251.079248	151.5
[M+H-H2O]+	195.113350	141.7
[M+HCOO]-	257.114291	162.8
[M+CH3COO]-	271.129941	182.4
[M+Na-2H]-	233.090756	150.3
[M]+	212.11554142	144.4
[M]-	212.11663858	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe