CID 5868739

623935-31-9

Structural Information

Molecular Formula
C24H23N3O5S3
SMILES
CCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCS(=O)(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C24H23N3O5S3/c1-2-13-32-20-10-8-17(9-11-20)22-18(16-27(25-22)19-6-4-3-5-7-19)15-21-23(28)26(24(33)34-21)12-14-35(29,30)31/h3-11,15-16H,2,12-14H2,1H3,(H,29,30,31)/b21-15-
InChIKey
LBGGIESGOLRAPE-QNGOZBTKSA-N
Compound name
2-[(5Z)-4-oxo-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]ethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.07996 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.08724 224.8
[M+Na]+ 552.06918 233.7
[M-H]- 528.07268 232.3
[M+NH4]+ 547.11378 230.7
[M+K]+ 568.04312 224.4
[M+H-H2O]+ 512.07722 218.9
[M+HCOO]- 574.07816 227.9
[M+CH3COO]- 588.09381 234.7
[M+Na-2H]- 550.05463 219.4
[M]+ 529.07941 229.2
[M]- 529.08051 229.2
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.