CID 6477407

Nsc659422

Structural Information

Molecular Formula
C21H14N2O5S
SMILES
COC1=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/C21H14N2O5S/c1-27-13-8-6-12(7-9-13)10-16-19(25)23(21(29)22-16)11-15-18(24)14-4-2-3-5-17(14)28-20(15)26/h2-11H,1H3,(H,22,29)/b15-11-,16-10+
InChIKey
DWSUMOWEZKOYPB-PAECSAPCSA-N
Compound name
(3Z)-3-[[(4E)-4-[(4-methoxyphenyl)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

406.06235 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 407.06963 195.8
[M+Na]+ 429.05157 205.2
[M-H]- 405.05507 203.6
[M+NH4]+ 424.09617 205.2
[M+K]+ 445.02551 198.4
[M+H-H2O]+ 389.05961 187.8
[M+HCOO]- 451.06055 206.2
[M+CH3COO]- 465.07620 204.8
[M+Na-2H]- 427.03702 192.3
[M]+ 406.06180 196.4
[M]- 406.06290 196.4
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.