CID 1981263

623935-35-3

Structural Information

Molecular Formula
C30H27N3O2S2
SMILES
CCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)C)C5=CC=CC=C5
InChI
InChI=1S/C30H27N3O2S2/c1-3-17-35-26-15-13-23(14-16-26)28-24(20-33(31-28)25-7-5-4-6-8-25)18-27-29(34)32(30(36)37-27)19-22-11-9-21(2)10-12-22/h4-16,18,20H,3,17,19H2,1-2H3/b27-18-
InChIKey
GCQRKYXYZSYIKH-IMRQLAEWSA-N
Compound name
(5Z)-3-[(4-methylphenyl)methyl]-5-[[1-phenyl-3-(4-propoxyphenyl)pyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.1545 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.16178 225.3
[M+Na]+ 548.14372 240.8
[M+NH4]+ 543.18832 232.2
[M+K]+ 564.11766 230.4
[M-H]- 524.14722 233.7
[M+Na-2H]- 546.12917 234.2
[M]+ 525.15395 231.0
[M]- 525.15505 231.0
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.