CID 3004527

Nsc658295

Structural Information

Molecular Formula
C13H8N2O4S
SMILES
C1C(=O)N(C(=S)N1)/C=C\2/C(=O)C3=CC=CC=C3OC2=O
InChI
InChI=1S/C13H8N2O4S/c16-10-5-14-13(20)15(10)6-8-11(17)7-3-1-2-4-9(7)19-12(8)18/h1-4,6H,5H2,(H,14,20)/b8-6-
InChIKey
AGHLDPMXDVRLAZ-VURMDHGXSA-N
Compound name
(3Z)-3-[(5-oxo-2-sulfanylideneimidazolidin-1-yl)methylidene]chromene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.02048 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.02776 162.7
[M+Na]+ 311.00970 172.7
[M-H]- 287.01320 167.4
[M+NH4]+ 306.05430 177.2
[M+K]+ 326.98364 167.7
[M+H-H2O]+ 271.01774 156.4
[M+HCOO]- 333.01868 174.1
[M+CH3COO]- 347.03433 173.8
[M+Na-2H]- 308.99515 161.9
[M]+ 288.01993 161.8
[M]- 288.02103 161.8
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.