CID 5903534

606954-46-5

Structural Information

Molecular Formula
C19H14BrN3O2S
SMILES
CCOC1=CC=CC=C1/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2
InChI
InChI=1S/C19H14BrN3O2S/c1-2-25-15-6-4-3-5-13(15)11-16-18(24)23-19(26-16)21-17(22-23)12-7-9-14(20)10-8-12/h3-11H,2H2,1H3/b16-11+
InChIKey
ZIBHGHYRCSPPGB-LFIBNONCSA-N
Compound name
(5E)-2-(4-bromophenyl)-5-[(2-ethoxyphenyl)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

426.99902 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 428.00630 186.7
[M+Na]+ 449.98824 193.1
[M+NH4]+ 445.03284 190.8
[M+K]+ 465.96218 192.2
[M-H]- 425.99174 189.6
[M+Na-2H]- 447.97369 191.3
[M]+ 426.99847 187.8
[M]- 426.99957 187.8
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.