CID 3084113

Spirobarbital sodium

Structural Information

Molecular Formula

C₁₂H₂₀N₂O₂S

SMILES

CCC1C(CC(C12C(=O)NC(NC2=O)S)C)C

InChI

InChI=1S/C12H20N2O2S/c1-4-8-6(2)5-7(3)12(8)9(15)13-11(17)14-10(12)16/h6-8,11,17H,4-5H2,1-3H3,(H,13,15)(H,14,16)

InChIKey

MBSDENFZBBIVCM-UHFFFAOYSA-N

Compound name

4-ethyl-1,3-dimethyl-8-sulfanyl-7,9-diazaspiro[4.5]decane-6,10-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 256.12454 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]+	257.131816	158.1
[M+Na]+	279.113758	166.4
[M-H]-	255.117264	158.6
[M+NH4]+	274.158363	176.6
[M+K]+	295.087698	161.5
[M+H-H2O]+	239.121800	153.4
[M+HCOO]-	301.122741	166.7
[M+CH3COO]-	315.138391	190.1
[M+Na-2H]-	277.099206	154.9
[M]+	256.12399142	154.7
[M]-	256.12508858	154.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe