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]+ 404.08858 197.1
[M+Na]+ 426.07052 208.4
[M-H]- 402.07402 207.1
[M+NH4]+ 421.11512 209.1
[M+K]+ 442.04446 198.8
[M+H-H2O]+ 386.07856 189.4
[M+HCOO]- 448.07950 208.0
[M+CH3COO]- 462.09515 206.9
[M+Na-2H]- 424.05597 189.9
[M]+ 403.08075 198.8
[M]- 403.08185 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.