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
4
Annotation Hits

1060
References

33489
Patents

143.99934 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.006616 126.6
[M+Na]+ 166.988558 135.0
[M-H]- 142.992064 124.9
[M+NH4]+ 162.033163 144.5
[M+K]+ 182.962498 131.0
[M+H-H2O]+ 126.996600 121.1
[M+HCOO]- 188.997541 138.5
[M+CH3COO]- 203.013191 165.2
[M+Na-2H]- 164.974006 128.6
[M]+ 143.99879142 121.4
[M]- 143.99988858 121.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe