CID 18079

Diberal

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₃

SMILES

CCC1(C(=O)NC(=O)NC1=O)C(C)CC(C)C

InChI

InChI=1S/C12H20N2O3/c1-5-12(8(4)6-7(2)3)9(15)13-11(17)14-10(12)16/h7-8H,5-6H2,1-4H3,(H2,13,14,15,16,17)

InChIKey

KXHLANWWTKSOMW-UHFFFAOYSA-N

Compound name

5-ethyl-5-(4-methylpentan-2-yl)-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 33
Patents: 240.1474 Da
Monoisotopic Mass: 2.4
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]+	241.15468	155.3
[M+Na]+	263.13662	161.6
[M-H]-	239.14012	153.1
[M+NH4]+	258.18122	171.1
[M+K]+	279.11056	158.8
[M+H-H2O]+	223.14466	149.9
[M+HCOO]-	285.14560	168.1
[M+CH3COO]-	299.16125	190.3
[M+Na-2H]-	261.12207	155.1
[M]+	240.14685	151.9
[M]-	240.14795	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe