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 195.1
[M+Na]+ 520.01235 209.0
[M-H]- 496.01585 207.8
[M+NH4]+ 515.05695 208.2
[M+K]+ 535.98629 194.0
[M+H-H2O]+ 480.02039 195.4
[M+HCOO]- 542.02133 203.6
[M+CH3COO]- 556.03698 206.9
[M+Na-2H]- 517.99780 189.9
[M]+ 497.02258 216.2
[M]- 497.02368 216.2
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.