CID 5941358

624724-67-0

Structural Information

Molecular Formula
C32H31N3O3S2
SMILES
CCCCOC1=CC=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CCC4=CC=C(C=C4)OC)C5=CC=CC=C5
InChI
InChI=1S/C32H31N3O3S2/c1-3-4-20-38-28-16-12-24(13-17-28)30-25(22-35(33-30)26-8-6-5-7-9-26)21-29-31(36)34(32(39)40-29)19-18-23-10-14-27(37-2)15-11-23/h5-17,21-22H,3-4,18-20H2,1-2H3/b29-21-
InChIKey
JGGNHRKYHOCIEO-ANYBSYGZSA-N
Compound name
(5Z)-5-[[3-(4-butoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[2-(4-methoxyphenyl)ethyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

569.18066 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.18794 238.9
[M+Na]+ 592.16988 247.0
[M-H]- 568.17338 251.0
[M+NH4]+ 587.21448 243.6
[M+K]+ 608.14382 237.3
[M+H-H2O]+ 552.17792 229.2
[M+HCOO]- 614.17886 247.9
[M+CH3COO]- 628.19451 245.2
[M+Na-2H]- 590.15533 229.2
[M]+ 569.18011 244.8
[M]- 569.18121 244.8
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.