CID 5193

Secobarbital

Structural Information

Molecular Formula

C₁₂H₁₈N₂O₃

SMILES

CCCC(C)C1(C(=O)NC(=O)NC1=O)CC=C

InChI

InChI=1S/C12H18N2O3/c1-4-6-8(3)12(7-5-2)9(15)13-11(17)14-10(12)16/h5,8H,2,4,6-7H2,1,3H3,(H2,13,14,15,16,17)

InChIKey

KQPKPCNLIDLUMF-UHFFFAOYSA-N

Compound name

5-pentan-2-yl-5-prop-2-enyl-1,3-diazinane-2,4,6-trione

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 751
References: 18744
Patents: 238.13174 Da
Monoisotopic Mass: 2.0
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]+	239.13902	157.3
[M+Na]+	261.12096	165.9
[M+NH4]+	256.16556	162.8
[M+K]+	277.09490	159.8
[M-H]-	237.12446	154.6
[M+Na-2H]-	259.10641	159.1
[M]+	238.13119	157.3
[M]-	238.13229	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe