CID 667509

Thiobarbital

Structural Information

Molecular Formula

C₈H₁₂N₂O₂S

SMILES

CCC1(C(=O)NC(=S)NC1=O)CC

InChI

InChI=1S/C8H12N2O2S/c1-3-8(4-2)5(11)9-7(13)10-6(8)12/h3-4H2,1-2H3,(H2,9,10,11,12,13)

InChIKey

QGVNJRROSLYGKF-UHFFFAOYSA-N

Compound name

5,5-diethyl-2-sulfanylidene-1,3-diazinane-4,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 26
References: 2345
Patents: 200.06195 Da
Monoisotopic Mass: 1.5
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]+	201.06923	145.7
[M+Na]+	223.05117	155.2
[M+NH4]+	218.09577	153.2
[M+K]+	239.02511	146.7
[M-H]-	199.05467	144.2
[M+Na-2H]-	221.03662	148.6
[M]+	200.06140	146.8
[M]-	200.06250	146.8

Literature stripe

literature stripe

Patent stripe

patents stripe