CID 6519117

5-(2h-chromen-3-ylmethylene)-3-(4-methoxybenzyl)-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C21H17NO3S2
SMILES
COC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CC4=CC=CC=C4OC3)/SC2=S
InChI
InChI=1S/C21H17NO3S2/c1-24-17-8-6-14(7-9-17)12-22-20(23)19(27-21(22)26)11-15-10-16-4-2-3-5-18(16)25-13-15/h2-11H,12-13H2,1H3/b19-11-
InChIKey
WDCDYRSTRVYAMV-ODLFYWEKSA-N
Compound name
(5Z)-5-(2H-chromen-3-ylmethylidene)-3-[(4-methoxyphenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.06497 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.07225 191.0
[M+Na]+ 418.05419 200.4
[M-H]- 394.05769 200.7
[M+NH4]+ 413.09879 203.6
[M+K]+ 434.02813 193.9
[M+H-H2O]+ 378.06223 184.1
[M+HCOO]- 440.06317 200.2
[M+CH3COO]- 454.07882 200.9
[M+Na-2H]- 416.03964 188.9
[M]+ 395.06442 194.1
[M]- 395.06552 194.1
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.