CID 12847

1,3-dimethylbarbital

Structural Information

Molecular Formula

C₁₀H₁₆N₂O₃

SMILES

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

InChI

InChI=1S/C10H16N2O3/c1-5-10(6-2)7(13)11(3)9(15)12(4)8(10)14/h5-6H2,1-4H3

InChIKey

RGLAXEITJXZVAN-UHFFFAOYSA-N

Compound name

5,5-diethyl-1,3-dimethyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 44
Patents: 212.11609 Da
Monoisotopic Mass: 0.8
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]+	213.12337	142.4
[M+Na]+	235.10531	152.7
[M-H]-	211.10881	144.0
[M+NH4]+	230.14991	161.5
[M+K]+	251.07925	151.2
[M+H-H2O]+	195.11335	137.1
[M+HCOO]-	257.11429	160.9
[M+CH3COO]-	271.12994	190.0
[M+Na-2H]-	233.09076	145.5
[M]+	212.11554	144.1
[M]-	212.11664	144.1

Literature stripe

literature stripe

Patent stripe

patents stripe