CID 6296883

624724-51-2

Structural Information

Molecular Formula
C29H33N3O3S2
SMILES
CCCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCCOCC)C4=CC=CC=C4)C
InChI
InChI=1S/C29H33N3O3S2/c1-4-6-17-35-25-14-13-22(18-21(25)3)27-23(20-32(30-27)24-11-8-7-9-12-24)19-26-28(33)31(29(36)37-26)15-10-16-34-5-2/h7-9,11-14,18-20H,4-6,10,15-17H2,1-3H3/b26-19-
InChIKey
JOJDLINJXMCXQM-XHPQRKPJSA-N
Compound name
(5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(3-ethoxypropyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.19635 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.20363 231.7
[M+Na]+ 558.18557 243.9
[M+NH4]+ 553.23017 237.0
[M+K]+ 574.15951 234.5
[M-H]- 534.18907 236.9
[M+Na-2H]- 556.17102 236.4
[M]+ 535.19580 235.8
[M]- 535.19690 235.8
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.