CID 3037264

63870-35-9

Structural Information

Molecular Formula
C13H10N4O4S2
SMILES
C(=CC=C1C(=O)NC(=S)NC1=O)C=CC2C(=O)NC(=S)NC2=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/h1-6H,(H2,14,15,18,19,22)(H2,16,17,20,21,23)
InChIKey
LFYHUCUXVULCOB-UHFFFAOYSA-N
Compound name
5-[5-(4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-yl)penta-2,4-dienylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 180.3
[M+Na]+ 373.00356 186.7
[M-H]- 349.00706 174.8
[M+NH4]+ 368.04816 185.7
[M+K]+ 388.97750 174.5
[M+H-H2O]+ 333.01160 174.0
[M+HCOO]- 395.01254 177.2
[M+CH3COO]- 409.02819 199.3
[M+Na-2H]- 370.98901 173.3
[M]+ 350.01379 170.2
[M]- 350.01489 170.2
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

No patent data available for this compound.