CID 682139

74051-76-6

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 160.8
[M+Na]+ 299.00970 171.8
[M+NH4]+ 294.05430 166.9
[M+K]+ 314.98364 167.3
[M-H]- 275.01320 163.8
[M+Na-2H]- 296.99515 161.9
[M]+ 276.01993 163.3
[M]- 276.02103 163.3
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