CID 5942162

623940-41-0

Structural Information

Molecular Formula
C22H17N3OS2
SMILES
C=CCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C22H17N3OS2/c1-2-13-24-21(26)19(28-22(24)27)14-17-15-25(18-11-7-4-8-12-18)23-20(17)16-9-5-3-6-10-16/h2-12,14-15H,1,13H2/b19-14-
InChIKey
VOMOTTVJAGGBBZ-RGEXLXHISA-N
Compound name
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.0813 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.088576 197.1
[M+Na]+ 426.070518 208.4
[M-H]- 402.074024 207.1
[M+NH4]+ 421.115123 209.1
[M+K]+ 442.044458 198.8
[M+H-H2O]+ 386.078560 189.4
[M+HCOO]- 448.079501 208.0
[M+CH3COO]- 462.095151 206.9
[M+Na-2H]- 424.055966 189.9
[M]+ 403.08075142 198.8
[M]- 403.08184858 198.8
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.