CID 1340288

381194-08-7

Structural Information

Molecular Formula

C₁₅H₁₂BrN₃OS

SMILES

C1=CC=C(C=C1)N2C(=NNC2=S)COC3=CC=C(C=C3)Br

InChI

InChI=1S/C15H12BrN3OS/c16-11-6-8-13(9-7-11)20-10-14-17-18-15(21)19(14)12-4-2-1-3-5-12/h1-9H,10H2,(H,18,21)

InChIKey

FSTYDAWBWDPPTN-UHFFFAOYSA-N

Compound name

3-[(4-bromophenoxy)methyl]-4-phenyl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 360.98846 Da
Monoisotopic Mass: 3.9
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]+	361.995736	163.5
[M+Na]+	383.977678	177.3
[M-H]-	359.981184	171.8
[M+NH4]+	379.022283	178.4
[M+K]+	399.951618	163.1
[M+H-H2O]+	343.985720	162.4
[M+HCOO]-	405.986661	178.4
[M+CH3COO]-	420.002311	177.0
[M+Na-2H]-	381.963126	167.2
[M]+	360.98791142	184.0
[M]-	360.98900858	184.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe