CID 1828652

623935-79-5

Structural Information

Molecular Formula
C29H25N3O3S2
SMILES
CC1=CC=C(C=C1)CN2C(=O)/C(=C/C3=CN(N=C3C4=CC(=C(C=C4)OC)OC)C5=CC=CC=C5)/SC2=S
InChI
InChI=1S/C29H25N3O3S2/c1-19-9-11-20(12-10-19)17-31-28(33)26(37-29(31)36)16-22-18-32(23-7-5-4-6-8-23)30-27(22)21-13-14-24(34-2)25(15-21)35-3/h4-16,18H,17H2,1-3H3/b26-16-
InChIKey
GOIRLBUVEFJCSJ-QQXSKIMKSA-N
Compound name
(5Z)-5-[[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(4-methylphenyl)methyl]-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 225.9
[M+Na]+ 550.12292 241.3
[M+NH4]+ 545.16752 232.3
[M+K]+ 566.09686 231.8
[M-H]- 526.12642 233.9
[M+Na-2H]- 548.10837 234.3
[M]+ 527.13315 231.4
[M]- 527.13425 231.4
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.