CID 5777893

(5z)-3-sec-butyl-5-{[3-(3-fluoro-4-propoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-thioxo-1,3-thiazolidin-4-one

Structural Information

Molecular Formula
C26H26FN3O2S2
SMILES
CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)C(C)CC)C4=CC=CC=C4)F
InChI
InChI=1S/C26H26FN3O2S2/c1-4-13-32-22-12-11-18(14-21(22)27)24-19(16-29(28-24)20-9-7-6-8-10-20)15-23-25(31)30(17(3)5-2)26(33)34-23/h6-12,14-17H,4-5,13H2,1-3H3/b23-15-
InChIKey
IMUGZFHXBDLTMU-HAHDFKILSA-N
Compound name
(5Z)-3-butan-2-yl-5-[[3-(3-fluoro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

495.14505 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 496.15233 218.0
[M+Na]+ 518.13427 227.5
[M-H]- 494.13777 226.5
[M+NH4]+ 513.17887 226.4
[M+K]+ 534.10821 218.5
[M+H-H2O]+ 478.14231 209.1
[M+HCOO]- 540.14325 225.3
[M+CH3COO]- 554.15890 225.6
[M+Na-2H]- 516.11972 207.2
[M]+ 495.14450 222.3
[M]- 495.14560 222.3
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.