CID 16429339

(5e)-5-(3-bromobenzylidene)-2-(4-methylphenyl)[1,3]thiazolo[3,2-b][1,2,4]triazol-6(5h)-one

Structural Information

Molecular Formula

C₁₈H₁₂BrN₃OS

SMILES

CC1=CC=C(C=C1)C2=NN3C(=O)/C(=C\C4=CC(=CC=C4)Br)/SC3=N2

InChI

InChI=1S/C18H12BrN3OS/c1-11-5-7-13(8-6-11)16-20-18-22(21-16)17(23)15(24-18)10-12-3-2-4-14(19)9-12/h2-10H,1H3/b15-10+

InChIKey

RDTHGBVWRMDTGW-XNTDXEJSSA-N

Compound name

(5E)-5-[(3-bromophenyl)methylidene]-2-(4-methylphenyl)-[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: 396.98846 Da
Monoisotopic Mass: 5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	397.995736	177.2
[M+Na]+	419.977678	194.6
[M-H]-	395.981184	189.3
[M+NH4]+	415.022283	194.9
[M+K]+	435.951618	180.8
[M+H-H2O]+	379.985720	177.2
[M+HCOO]-	441.986661	194.9
[M+CH3COO]-	456.002311	192.1
[M+Na-2H]-	417.963126	179.0
[M]+	396.98791142	201.6
[M]-	396.98900858	201.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.