CID 5901740

623933-14-2

Structural Information

Molecular Formula
C23H20BrN3OS2
SMILES
CCC(C)N1C(=O)/C(=C/C2=CN(N=C2C3=CC=C(C=C3)Br)C4=CC=CC=C4)/SC1=S
InChI
InChI=1S/C23H20BrN3OS2/c1-3-15(2)27-22(28)20(30-23(27)29)13-17-14-26(19-7-5-4-6-8-19)25-21(17)16-9-11-18(24)12-10-16/h4-15H,3H2,1-2H3/b20-13-
InChIKey
ZKOJYDPMHSANEE-MOSHPQCFSA-N
Compound name
(5Z)-5-[[3-(4-bromophenyl)-1-phenylpyrazol-4-yl]methylidene]-3-butan-2-yl-2-sulfanylidene-1,3-thiazolidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

497.02313 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.03041 192.0
[M+Na]+ 520.01235 196.3
[M+NH4]+ 515.05695 195.9
[M+K]+ 535.98629 194.6
[M-H]- 496.01585 195.9
[M+Na-2H]- 517.99780 196.1
[M]+ 497.02258 193.4
[M]- 497.02368 193.4
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.