CID 5467836

Nsc659504

Structural Information

Molecular Formula
C15H8N4O6S2
SMILES
C1=CC(=CC=C1/C=C\2/C(=O)N(C(=S)S2)C=C3C(=O)NC(=O)NC3=O)[N+](=O)[O-]
InChI
InChI=1S/C15H8N4O6S2/c20-11-9(12(21)17-14(23)16-11)6-18-13(22)10(27-15(18)26)5-7-1-3-8(4-2-7)19(24)25/h1-6H,(H2,16,17,20,21,23)/b10-5-
InChIKey
PCGQGIYCBXXXPJ-YHYXMXQVSA-N
Compound name
5-[[(5Z)-5-[(4-nitrophenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.98853 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.99581 190.0
[M+Na]+ 426.97775 195.9
[M-H]- 402.98125 192.9
[M+NH4]+ 422.02235 196.4
[M+K]+ 442.95169 182.5
[M+H-H2O]+ 386.98579 187.2
[M+HCOO]- 448.98673 194.6
[M+CH3COO]- 463.00238 205.4
[M+Na-2H]- 424.96320 187.3
[M]+ 403.98798 182.6
[M]- 403.98908 182.6
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.