CID 5933081

623940-56-7

Structural Information

Molecular Formula
C32H31N3O2S2
SMILES
CCCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)C)C5=CC=CC=C5)C
InChI
InChI=1S/C32H31N3O2S2/c1-4-5-17-37-28-16-15-25(18-23(28)3)30-26(21-35(33-30)27-9-7-6-8-10-27)19-29-31(36)34(32(38)39-29)20-24-13-11-22(2)12-14-24/h6-16,18-19,21H,4-5,17,20H2,1-3H3/b29-19-
InChIKey
FVEHRPXLURGKAC-CEUNXORHSA-N
Compound name
(5Z)-5-[[3-(4-butoxy-3-methylphenyl)-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

553.1858 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 554.19308 236.5
[M+Na]+ 576.17502 245.9
[M-H]- 552.17852 249.0
[M+NH4]+ 571.21962 242.3
[M+K]+ 592.14896 235.4
[M+H-H2O]+ 536.18306 227.2
[M+HCOO]- 598.18400 245.3
[M+CH3COO]- 612.19965 243.4
[M+Na-2H]- 574.16047 225.7
[M]+ 553.18525 241.7
[M]- 553.18635 241.7
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.