CID 6244714

5-((3-(4-bromophenyl)-1-phenyl-1h-pyrazol-4-yl)methylene)-3-hexyl-2-thioxothiazolidin-4-one

Structural Information

Molecular Formula
C25H24BrN3OS2
SMILES
CCCCCCN1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)Br)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C25H24BrN3OS2/c1-2-3-4-8-15-28-24(30)22(32-25(28)31)16-19-17-29(21-9-6-5-7-10-21)27-23(19)18-11-13-20(26)14-12-18/h5-7,9-14,16-17H,2-4,8,15H2,1H3/b22-16-
InChIKey
PMFRXAUJUCGYKD-JWGURIENSA-N
Compound name
(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-hexyl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

525.05444 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 526.06172 202.4
[M+Na]+ 548.04366 206.6
[M+NH4]+ 543.08826 206.0
[M+K]+ 564.01760 203.6
[M-H]- 524.04716 206.3
[M+Na-2H]- 546.02911 206.0
[M]+ 525.05389 203.8
[M]- 525.05499 203.8
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.