CID 5801372

624724-52-3

Structural Information

Molecular Formula
C29H31N3O2S2
SMILES
CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C4CCCC4)C5=CC=CC=C5)OCC(C)C
InChI
InChI=1S/C29H31N3O2S2/c1-19(2)18-34-25-14-13-21(15-20(25)3)27-22(17-31(30-27)23-9-5-4-6-10-23)16-26-28(33)32(29(35)36-26)24-11-7-8-12-24/h4-6,9-10,13-17,19,24H,7-8,11-12,18H2,1-3H3/b26-16-
InChIKey
HCHRHQRKAXNLMP-QQXSKIMKSA-N
Compound name
(5Z)-3-cyclopentyl-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-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

517.1858 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 518.19308 222.5
[M+Na]+ 540.17502 234.1
[M+NH4]+ 535.21962 229.1
[M+K]+ 556.14896 227.7
[M-H]- 516.17852 229.6
[M+Na-2H]- 538.16047 228.4
[M]+ 517.18525 227.0
[M]- 517.18635 227.0
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.