CID 135630471

478254-02-3

Structural Information

Molecular Formula

C₁₅H₁₀BrClN₄OS

SMILES

C1=CC=C(C(=C1)C2=NNC(=S)N2/N=C/C3=C(C=CC(=C3)Br)O)Cl

InChI

InChI=1S/C15H10BrClN4OS/c16-10-5-6-13(22)9(7-10)8-18-21-14(19-20-15(21)23)11-3-1-2-4-12(11)17/h1-8,22H,(H,20,23)/b18-8+

InChIKey

AQOBGYNEPMMOPE-QGMBQPNBSA-N

Compound name

4-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-(2-chlorophenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 407.94473 Da
Monoisotopic Mass: 4.2
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]+	408.952006	171.6
[M+Na]+	430.933948	187.0
[M-H]-	406.937454	180.4
[M+NH4]+	425.978553	185.7
[M+K]+	446.907888	170.4
[M+H-H2O]+	390.941990	170.4
[M+HCOO]-	452.942931	182.9
[M+CH3COO]-	466.958581	184.8
[M+Na-2H]-	428.919396	174.4
[M]+	407.94418142	193.2
[M]-	407.94527858	193.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.