CID 1051359

606953-39-3

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 182.3
[M+Na]+ 435.97259 188.9
[M+NH4]+ 431.01719 186.6
[M+K]+ 451.94653 188.3
[M-H]- 411.97609 185.2
[M+Na-2H]- 433.95804 187.2
[M]+ 412.98282 183.4
[M]- 412.98392 183.4
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.