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]+ 421.08528 200.0
[M+Na]+ 443.06722 208.9
[M-H]- 419.07072 207.6
[M+NH4]+ 438.11182 208.8
[M+K]+ 459.04116 201.9
[M+H-H2O]+ 403.07526 191.8
[M+HCOO]- 465.07620 210.1
[M+CH3COO]- 479.09185 208.6
[M+Na-2H]- 441.05267 196.0
[M]+ 420.07745 200.9
[M]- 420.07855 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.