CID 1908338

190653-57-7

Structural Information

Molecular Formula
C21H16FN3O2S2
SMILES
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)N3C(=O)/C(=C\C4=CC=C(C=C4)F)/SC3=S
InChI
InChI=1S/C21H16FN3O2S2/c1-13-18(20(27)25(23(13)2)16-6-4-3-5-7-16)24-19(26)17(29-21(24)28)12-14-8-10-15(22)11-9-14/h3-12H,1-2H3/b17-12+
InChIKey
KPTBMWMHJAXFIB-SFQUDFHCSA-N
Compound name
(5E)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-[(4-fluorophenyl)methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.0668 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.07408 203.0
[M+Na]+ 448.05602 216.5
[M+NH4]+ 443.10062 209.0
[M+K]+ 464.02996 208.3
[M-H]- 424.05952 207.1
[M+Na-2H]- 446.04147 208.3
[M]+ 425.06625 206.9
[M]- 425.06735 206.9
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.