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]+ 277.02776 159.6
[M+Na]+ 299.00970 168.8
[M-H]- 275.01320 163.5
[M+NH4]+ 294.05430 172.5
[M+K]+ 314.98364 164.7
[M+H-H2O]+ 259.01774 153.7
[M+HCOO]- 321.01868 169.0
[M+CH3COO]- 335.03433 170.3
[M+Na-2H]- 296.99515 160.1
[M]+ 276.01993 157.5
[M]- 276.02103 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