CID 3034963

Einecs 264-470-0

Structural Information

Molecular Formula
C13H10N4O4S2
SMILES
C(=CC=C1C(=O)NC(=S)NC1=O)C=CC2=C(NC(=S)NC2=O)O
InChI
InChI=1S/C13H10N4O4S2/c18-8-6(9(19)15-12(22)14-8)4-2-1-3-5-7-10(20)16-13(23)17-11(7)21/h1-5H,(H2,14,15,18,19,22)(H3,16,17,20,21,23)
InChIKey
VQEXRNPMSNIPEO-UHFFFAOYSA-N
Compound name
5-[5-(6-hydroxy-4-oxo-2-sulfanylidene-1H-pyrimidin-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

350.01434 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.02162 178.3
[M+Na]+ 373.00356 187.0
[M-H]- 349.00706 172.7
[M+NH4]+ 368.04816 183.5
[M+K]+ 388.97750 173.6
[M+H-H2O]+ 333.01160 172.0
[M+HCOO]- 395.01254 177.7
[M+CH3COO]- 409.02819 196.9
[M+Na-2H]- 370.98901 173.4
[M]+ 350.01379 171.0
[M]- 350.01489 171.0
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