CID 1887062

606956-07-4

Structural Information

Molecular Formula
C20H16BrN3O2S
SMILES
CCCOC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC=CC=C4Br)/SC3=N2
InChI
InChI=1S/C20H16BrN3O2S/c1-2-11-26-15-9-7-13(8-10-15)18-22-20-24(23-18)19(25)17(27-20)12-14-5-3-4-6-16(14)21/h3-10,12H,2,11H2,1H3/b17-12+
InChIKey
NWZVZSHCZJRDMG-SFQUDFHCSA-N
Compound name
(5E)-5-[(2-bromophenyl)methylidene]-2-(4-propoxyphenyl)-[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

441.01465 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 442.02193 191.1
[M+Na]+ 464.00387 197.3
[M+NH4]+ 459.04847 195.0
[M+K]+ 479.97781 196.2
[M-H]- 440.00737 193.9
[M+Na-2H]- 461.98932 195.5
[M]+ 441.01410 192.1
[M]- 441.01520 192.1
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.