CID 2188230

371773-71-6

Structural Information

Molecular Formula
C21H16ClN3OS2
SMILES
CCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)Cl)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C21H16ClN3OS2/c1-2-24-20(26)18(28-21(24)27)12-15-13-25(17-6-4-3-5-7-17)23-19(15)14-8-10-16(22)11-9-14/h3-13H,2H2,1H3/b18-12-
InChIKey
WXVZSMQFGQBMDE-PDGQHHTCSA-N
Compound name
(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.04233 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.04961 201.3
[M+Na]+ 448.03155 213.7
[M-H]- 424.03505 211.7
[M+NH4]+ 443.07615 213.5
[M+K]+ 464.00549 204.0
[M+H-H2O]+ 408.03959 194.0
[M+HCOO]- 470.04053 207.5
[M+CH3COO]- 484.05618 211.1
[M+Na-2H]- 446.01700 193.3
[M]+ 425.04178 205.5
[M]- 425.04288 205.5
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.