CID 5942109

624724-10-3

Structural Information

Molecular Formula
C31H28ClN3O2S2
SMILES
CCCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=CC=C4Cl)C5=CC=CC=C5)C
InChI
InChI=1S/C31H28ClN3O2S2/c1-3-4-16-37-27-15-14-22(17-21(27)2)29-24(20-35(33-29)25-11-6-5-7-12-25)18-28-30(36)34(31(38)39-28)19-23-10-8-9-13-26(23)32/h5-15,17-18,20H,3-4,16,19H2,1-2H3/b28-18-
InChIKey
ZYBCFKMAODMNNF-VEILYXNESA-N
Compound name
(5Z)-5-[[3-(4-butoxy-3-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-[(2-chlorophenyl)methyl]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.13116 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.13844 237.9
[M+Na]+ 596.12038 254.2
[M+NH4]+ 591.16498 244.8
[M+K]+ 612.09432 242.7
[M-H]- 572.12388 246.3
[M+Na-2H]- 594.10583 246.2
[M]+ 573.13061 244.0
[M]- 573.13171 244.0
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.