CID 5937359

624723-08-6

Structural Information

Molecular Formula
C32H31N3O2S2
SMILES
CC1=C(C=CC(=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C(C)C4=CC=CC=C4)C5=CC=CC=C5)OCC(C)C
InChI
InChI=1S/C32H31N3O2S2/c1-21(2)20-37-28-16-15-25(17-22(28)3)30-26(19-34(33-30)27-13-9-6-10-14-27)18-29-31(36)35(32(38)39-29)23(4)24-11-7-5-8-12-24/h5-19,21,23H,20H2,1-4H3/b29-18-
InChIKey
JTMREEQSGJQZNP-MIXAMLLLSA-N
Compound name
(5Z)-5-[[3-[3-methyl-4-(2-methylpropoxy)phenyl]-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

553.1858 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.19308 230.5
[M+Na]+ 576.17502 244.7
[M+NH4]+ 571.21962 236.8
[M+K]+ 592.14896 235.7
[M-H]- 552.17852 238.5
[M+Na-2H]- 574.16047 238.8
[M]+ 553.18525 235.8
[M]- 553.18635 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.