CID 5860981

Nsc658489

Structural Information

Molecular Formula
C21H13NO5S2
SMILES
COC1=CC=CC=C1/C=C\2/C(=O)N(C(=S)S2)/C=C/3\C(=O)C4=CC=CC=C4OC3=O
InChI
InChI=1S/C21H13NO5S2/c1-26-15-8-4-2-6-12(15)10-17-19(24)22(21(28)29-17)11-14-18(23)13-7-3-5-9-16(13)27-20(14)25/h2-11H,1H3/b14-11+,17-10-
InChIKey
WWERVYUIRXOTIA-YOMUECEYSA-N
Compound name
(3E)-3-[[(5Z)-5-[(2-methoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]methylidene]chromene-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.02353 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.03081 197.5
[M+Na]+ 446.01275 207.3
[M-H]- 422.01625 207.3
[M+NH4]+ 441.05735 208.7
[M+K]+ 461.98669 200.6
[M+H-H2O]+ 406.02079 191.0
[M+HCOO]- 468.02173 205.9
[M+CH3COO]- 482.03738 207.0
[M+Na-2H]- 443.99820 194.0
[M]+ 423.02298 200.6
[M]- 423.02408 200.6
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.