CID 682139

5-piperonylidene-2-thiobarbituric acid

Structural Information

Molecular Formula
C12H8N2O4S
SMILES
C1OC2=C(O1)C=C(C=C2)C=C3C(=O)NC(=S)NC3=O
InChI
InChI=1S/C12H8N2O4S/c15-10-7(11(16)14-12(19)13-10)3-6-1-2-8-9(4-6)18-5-17-8/h1-4H,5H2,(H2,13,14,15,16,19)
InChIKey
QDSDZOMKACYBSB-UHFFFAOYSA-N
Compound name
5-(1,3-benzodioxol-5-ylmethylidene)-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

276.02048 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.027756 159.6
[M+Na]+ 299.009698 168.8
[M-H]- 275.013204 163.5
[M+NH4]+ 294.054303 172.5
[M+K]+ 314.983638 164.7
[M+H-H2O]+ 259.017740 153.7
[M+HCOO]- 321.018681 169.0
[M+CH3COO]- 335.034331 170.3
[M+Na-2H]- 296.995146 160.1
[M]+ 276.01993142 157.5
[M]- 276.02102858 157.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe