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 242.2
[M+Na]+ 609.12368 247.4
[M-H]- 585.12718 254.6
[M+NH4]+ 604.16828 244.4
[M+K]+ 625.09762 234.8
[M+H-H2O]+ 569.13172 236.2
[M+HCOO]- 631.13266 251.7
[M+CH3COO]- 645.14831 246.3
[M+Na-2H]- 607.10913 236.8
[M]+ 586.13391 244.5
[M]- 586.13501 244.5
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.