CID 16429139

623940-04-5

Structural Information

Molecular Formula
C30H34FN3O2S2
SMILES
CCCCC(CC)CN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OCCC)F)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C30H34FN3O2S2/c1-4-7-11-21(6-3)19-33-29(35)27(38-30(33)37)18-23-20-34(24-12-9-8-10-13-24)32-28(23)22-14-15-26(25(31)17-22)36-16-5-2/h8-10,12-15,17-18,20-21H,4-7,11,16,19H2,1-3H3/b27-18-
InChIKey
IYTJDQNNBKQAMM-IMRQLAEWSA-N
Compound name
(5Z)-3-(2-ethylhexyl)-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

551.20764 Da
Monoisotopic Mass

8.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 552.21492 233.2
[M+Na]+ 574.19686 240.8
[M-H]- 550.20036 240.9
[M+NH4]+ 569.24146 239.3
[M+K]+ 590.17080 231.1
[M+H-H2O]+ 534.20490 223.7
[M+HCOO]- 596.20584 239.3
[M+CH3COO]- 610.22149 248.5
[M+Na-2H]- 572.18231 220.8
[M]+ 551.20709 238.7
[M]- 551.20819 238.7
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.