CID 2060743

606950-26-9

Structural Information

Molecular Formula
C19H14BrN3O3S
SMILES
COC1=CC=CC(=C1OC)/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2
InChI
InChI=1S/C19H14BrN3O3S/c1-25-14-5-3-4-12(16(14)26-2)10-15-18(24)23-19(27-15)21-17(22-23)11-6-8-13(20)9-7-11/h3-10H,1-2H3/b15-10+
InChIKey
GPZLEINQCAVFEP-XNTDXEJSSA-N
Compound name
(5E)-2-(4-bromophenyl)-5-[(2,3-dimethoxyphenyl)methylidene]-[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

442.99393 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.00121 190.8
[M+Na]+ 465.98315 197.0
[M+NH4]+ 461.02775 194.3
[M+K]+ 481.95709 196.7
[M-H]- 441.98665 193.3
[M+Na-2H]- 463.96860 194.8
[M]+ 442.99338 191.7
[M]- 442.99448 191.7
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.