CID 43473

Sodium 5-ethyl-5-heptylbarbiturate

Structural Information

Molecular Formula

C₁₃H₂₂N₂O₃

SMILES

CCCCCCCC1(C(=O)NC(=O)NC1=O)CC

InChI

InChI=1S/C13H22N2O3/c1-3-5-6-7-8-9-13(4-2)10(16)14-12(18)15-11(13)17/h3-9H2,1-2H3,(H2,14,15,16,17,18)

InChIKey

FLJQERBDKWFELA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 254.16304 Da
Monoisotopic Mass: 3.0
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]+	255.170316	160.3
[M+Na]+	277.152258	166.5
[M-H]-	253.155764	157.7
[M+NH4]+	272.196863	175.5
[M+K]+	293.126198	162.4
[M+H-H2O]+	237.160300	154.1
[M+HCOO]-	299.161241	174.7
[M+CH3COO]-	313.176891	191.5
[M+Na-2H]-	275.137706	161.8
[M]+	254.16249142	158.4
[M]-	254.16358858	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe