CID 1051359

2-(4-bromophenyl)-5-(2-methoxybenzylidene)thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula
C18H12BrN3O2S
SMILES
COC1=CC=CC=C1/C=C/2\C(=O)N3C(=NC(=N3)C4=CC=C(C=C4)Br)S2
InChI
InChI=1S/C18H12BrN3O2S/c1-24-14-5-3-2-4-12(14)10-15-17(23)22-18(25-15)20-16(21-22)11-6-8-13(19)9-7-11/h2-10H,1H3/b15-10+
InChIKey
MOTGUXVYKGNVSQ-XNTDXEJSSA-N
Compound name
(5E)-2-(4-bromophenyl)-5-[(2-methoxyphenyl)methylidene]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

412.98337 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.99065 179.9
[M+Na]+ 435.97259 196.8
[M-H]- 411.97609 191.9
[M+NH4]+ 431.01719 196.8
[M+K]+ 451.94653 183.8
[M+H-H2O]+ 395.98063 179.7
[M+HCOO]- 457.98157 197.7
[M+CH3COO]- 471.99722 194.6
[M+Na-2H]- 433.95804 181.9
[M]+ 412.98282 205.5
[M]- 412.98392 205.5
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.