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 228.6
[M+Na]+ 548.14372 238.3
[M-H]- 524.14722 241.2
[M+NH4]+ 543.18832 235.4
[M+K]+ 564.11766 228.2
[M+H-H2O]+ 508.15176 219.4
[M+HCOO]- 570.15270 238.2
[M+CH3COO]- 584.16835 236.1
[M+Na-2H]- 546.12917 219.3
[M]+ 525.15395 232.8
[M]- 525.15505 232.8
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.