CID 5942331

623935-05-7

Structural Information

Molecular Formula
C28H20BrN5O3S
SMILES
COC1=CC=C(C=C1)C2=NN3C(=O)/C(=C/C4=CN(N=C4C5=CC(=C(C=C5)OC)Br)C6=CC=CC=C6)/SC3=N2
InChI
InChI=1S/C28H20BrN5O3S/c1-36-21-11-8-17(9-12-21)26-30-28-34(32-26)27(35)24(38-28)15-19-16-33(20-6-4-3-5-7-20)31-25(19)18-10-13-23(37-2)22(29)14-18/h3-16H,1-2H3/b24-15-
InChIKey
YTWBZIYWGFTNKW-IWIPYMOSSA-N
Compound name
(5Z)-5-[[3-(3-bromo-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-(4-methoxyphenyl)-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

585.047 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 586.05428 229.3
[M+Na]+ 608.03622 238.1
[M+NH4]+ 603.08082 231.9
[M+K]+ 624.01016 237.7
[M-H]- 584.03972 234.7
[M+Na-2H]- 606.02167 235.4
[M]+ 585.04645 231.7
[M]- 585.04755 231.7
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.