CID 5941243

624724-66-9

Structural Information

Molecular Formula
C30H26N4O5S2
SMILES
CCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCC4=CC=C(C=C4)OC)C5=CC=CC=C5)[N+](=O)[O-]
InChI
InChI=1S/C30H26N4O5S2/c1-3-39-26-14-11-21(17-25(26)34(36)37)28-22(19-33(31-28)23-7-5-4-6-8-23)18-27-29(35)32(30(40)41-27)16-15-20-9-12-24(38-2)13-10-20/h4-14,17-19H,3,15-16H2,1-2H3/b27-18-
InChIKey
OTAODRFRYNXKES-IMRQLAEWSA-N
Compound name
(5Z)-5-[[3-(4-ethoxy-3-nitrophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

586.13446 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.14174 234.5
[M+Na]+ 609.12368 248.5
[M+NH4]+ 604.16828 239.3
[M+K]+ 625.09762 242.6
[M-H]- 585.12718 242.7
[M+Na-2H]- 607.10913 242.2
[M]+ 586.13391 239.5
[M]- 586.13501 239.5
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.