CID 2188018

624724-17-0

Structural Information

Molecular Formula
C21H16FN3O2S2
SMILES
CN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)F)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C21H16FN3O2S2/c1-24-20(26)18(29-21(24)28)11-14-12-25(15-6-4-3-5-7-15)23-19(14)13-8-9-17(27-2)16(22)10-13/h3-12H,1-2H3/b18-11-
InChIKey
LSWBYFSPXXCFQP-WQRHYEAKSA-N
Compound name
(5Z)-5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-methyl-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

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.07408 198.9
[M+Na]+ 448.05602 211.3
[M-H]- 424.05952 208.3
[M+NH4]+ 443.10062 210.3
[M+K]+ 464.02996 202.6
[M+H-H2O]+ 408.06406 190.7
[M+HCOO]- 470.06500 208.9
[M+CH3COO]- 484.08065 208.8
[M+Na-2H]- 446.04147 190.8
[M]+ 425.06625 202.2
[M]- 425.06735 202.2
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.