CID 6477388

Nsc657444

Structural Information

Molecular Formula
C22H16N2O5S
SMILES
CCOC1=CC=C(C=C1)/C=C/2\C(=O)N(C(=S)N2)/C=C\3/C(=O)C4=CC=CC=C4OC3=O
InChI
InChI=1S/C22H16N2O5S/c1-2-28-14-9-7-13(8-10-14)11-17-20(26)24(22(30)23-17)12-16-19(25)15-5-3-4-6-18(15)29-21(16)27/h3-12H,2H2,1H3,(H,23,30)/b16-12-,17-11+
InChIKey
WOXYIOOGPNCFDA-MZHGBXRNSA-N
Compound name
(3Z)-3-[[(4E)-4-[(4-ethoxyphenyl)methylidene]-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

420.078 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.085276 200.0
[M+Na]+ 443.067218 208.9
[M-H]- 419.070724 207.6
[M+NH4]+ 438.111823 208.8
[M+K]+ 459.041158 201.9
[M+H-H2O]+ 403.075260 191.8
[M+HCOO]- 465.076201 210.1
[M+CH3COO]- 479.091851 208.6
[M+Na-2H]- 441.052666 196.0
[M]+ 420.07745142 200.9
[M]- 420.07854858 200.9
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.