CID 6880154

478257-60-2

Structural Information

Molecular Formula

C₁₆H₁₃BrN₄OS

SMILES

COC1=CC=CC(=C1)C2=NNC(=S)N2/N=C/C3=CC(=CC=C3)Br

InChI

InChI=1S/C16H13BrN4OS/c1-22-14-7-3-5-12(9-14)15-19-20-16(23)21(15)18-10-11-4-2-6-13(17)8-11/h2-10H,1H3,(H,20,23)/b18-10+

InChIKey

JAEHTRDKQDCFGP-VCHYOVAHSA-N

Compound name

4-[(E)-(3-bromophenyl)methylideneamino]-3-(3-methoxyphenyl)-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 387.99933 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]+	389.006606	170.2
[M+Na]+	410.988548	184.2
[M-H]-	386.992054	179.9
[M+NH4]+	406.033153	184.6
[M+K]+	426.962488	169.5
[M+H-H2O]+	370.996590	168.1
[M+HCOO]-	432.997531	187.1
[M+CH3COO]-	447.013181	183.7
[M+Na-2H]-	408.973996	173.9
[M]+	387.99878142	191.6
[M]-	387.99987858	191.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.