CID 5904157

623936-28-7

Structural Information

Molecular Formula
C29H23F2N3O2S2
SMILES
CCCOC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC4=CC=C(C=C4)F)C5=CC=CC=C5)F
InChI
InChI=1S/C29H23F2N3O2S2/c1-2-14-36-25-13-10-20(15-24(25)31)27-21(18-34(32-27)23-6-4-3-5-7-23)16-26-28(35)33(29(37)38-26)17-19-8-11-22(30)12-9-19/h3-13,15-16,18H,2,14,17H2,1H3/b26-16-
InChIKey
XFZFDZMIONNFEH-QQXSKIMKSA-N
Compound name
(5Z)-3-[(4-fluorophenyl)methyl]-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

547.12 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.12728 231.0
[M+Na]+ 570.10922 244.1
[M+NH4]+ 565.15382 236.0
[M+K]+ 586.08316 234.4
[M-H]- 546.11272 235.9
[M+Na-2H]- 568.09467 237.4
[M]+ 547.11945 235.1
[M]- 547.12055 235.1
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

No patent data available for this compound.