CID 2169237

371776-40-8

Structural Information

Molecular Formula
C21H17N3OS2
SMILES
CCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C21H17N3OS2/c1-2-23-20(25)18(27-21(23)26)13-16-14-24(17-11-7-4-8-12-17)22-19(16)15-9-5-3-6-10-15/h3-14H,2H2,1H3/b18-13-
InChIKey
DKKWATHNOGPOLH-AQTBWJFISA-N
Compound name
(5Z)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

391.0813 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.08858 193.1
[M+Na]+ 414.07052 204.5
[M-H]- 390.07402 203.2
[M+NH4]+ 409.11512 205.7
[M+K]+ 430.04446 195.7
[M+H-H2O]+ 374.07856 185.4
[M+HCOO]- 436.07950 204.2
[M+CH3COO]- 450.09515 203.3
[M+Na-2H]- 412.05597 186.4
[M]+ 391.08075 195.1
[M]- 391.08185 195.1
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

patents stripe