CID 6519013

(5z)-5-{[3-(3,4-dimethoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-3-(1-phenylethyl)-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C29H25N3O3S2
SMILES
CC(C1=CC=CC=C1)N2C(=O)/C(=C/C3=CN(N=C3C4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5)/SC2=S
InChI
InChI=1S/C29H25N3O3S2/c1-19(20-10-6-4-7-11-20)32-28(33)26(37-29(32)36)17-22-18-31(23-12-8-5-9-13-23)30-27(22)21-14-15-24(34-2)25(16-21)35-3/h4-19H,1-3H3/b26-17-
InChIKey
UVSBUZLPVVIPHM-ONUIUJJFSA-N
Compound name
(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-(1-phenylethyl)-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

527.1337 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 528.14098 227.3
[M+Na]+ 550.12292 236.5
[M-H]- 526.12642 240.2
[M+NH4]+ 545.16752 233.7
[M+K]+ 566.09686 227.9
[M+H-H2O]+ 510.13096 218.6
[M+HCOO]- 572.13190 236.3
[M+CH3COO]- 586.14755 234.8
[M+Na-2H]- 548.10837 218.2
[M]+ 527.13315 232.1
[M]- 527.13425 232.1
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.