CID 2723628

2-thiobarbituric acid

Structural Information

Molecular Formula

C₄H₄N₂O₂S

SMILES

C1C(=O)NC(=S)NC1=O

InChI

InChI=1S/C4H4N2O2S/c7-2-1-3(8)6-4(9)5-2/h1H2,(H2,5,6,7,8,9)

InChIKey

RVBUGGBMJDPOST-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1060
References: 21227
Patents: 143.99934 Da
Monoisotopic Mass: -0.9
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]+	145.00662	128.6
[M+Na]+	166.98856	138.5
[M+NH4]+	162.03316	135.3
[M+K]+	182.96250	132.3
[M-H]-	142.99206	127.3
[M+Na-2H]-	164.97401	130.9
[M]+	143.99879	129.6
[M]-	143.99989	129.6

Literature stripe

literature stripe

Patent stripe

patents stripe