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

3
Annotation Hits: 26
References: 2757
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]+	201.069226	141.4
[M+Na]+	223.051168	149.7
[M-H]-	199.054674	139.6
[M+NH4]+	218.095773	159.4
[M+K]+	239.025108	145.2
[M+H-H2O]+	183.059210	136.6
[M+HCOO]-	245.060151	152.0
[M+CH3COO]-	259.075801	178.0
[M+Na-2H]-	221.036616	142.5
[M]+	200.06140142	138.5
[M]-	200.06249858	138.5

Literature stripe

literature stripe

Patent stripe

patents stripe