CID 8942

Ortal

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₃

SMILES

CCCCCCC1(C(=O)NC(=O)NC1=O)CC

InChI

InChI=1S/C12H20N2O3/c1-3-5-6-7-8-12(4-2)9(15)13-11(17)14-10(12)16/h3-8H2,1-2H3,(H2,13,14,15,16,17)

InChIKey

PSTVHRSUNBSVIJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 659
Patents: 240.1474 Da
Monoisotopic Mass: 2.5
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]+	241.15468	156.0
[M+Na]+	263.13662	162.6
[M-H]-	239.14012	153.6
[M+NH4]+	258.18122	171.8
[M+K]+	279.11056	158.8
[M+H-H2O]+	223.14466	150.0
[M+HCOO]-	285.14560	170.7
[M+CH3COO]-	299.16125	188.5
[M+Na-2H]-	261.12207	158.0
[M]+	240.14685	153.8
[M]-	240.14795	153.8

Literature stripe

literature stripe

Patent stripe

patents stripe