CID 16429024

623935-62-6

Structural Information

Molecular Formula
C25H25N3O3S2
SMILES
CCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)OC)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C25H25N3O3S2/c1-4-5-13-27-24(29)22(33-25(27)32)15-18-16-28(19-9-7-6-8-10-19)26-23(18)17-11-12-20(30-2)21(14-17)31-3/h6-12,14-16H,4-5,13H2,1-3H3/b22-15-
InChIKey
JHDHMCMERZQLNE-JCMHNJIXSA-N
Compound name
(5Z)-3-butyl-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

479.13373 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.14101 215.9
[M+Na]+ 502.12295 228.9
[M+NH4]+ 497.16755 221.8
[M+K]+ 518.09689 220.3
[M-H]- 478.12645 221.2
[M+Na-2H]- 500.10840 221.4
[M]+ 479.13318 220.1
[M]- 479.13428 220.1
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.