CID 917341

117080-36-1

Structural Information

Molecular Formula

C₁₃H₉BrN₄S

SMILES

C1=CC(=CC=C1N2C(=NNC2=S)C3=CC=NC=C3)Br

InChI

InChI=1S/C13H9BrN4S/c14-10-1-3-11(4-2-10)18-12(16-17-13(18)19)9-5-7-15-8-6-9/h1-8H,(H,17,19)

InChIKey

ZXIKEBHLRTYJHA-UHFFFAOYSA-N

Compound name

4-(4-bromophenyl)-3-pyridin-4-yl-1H-1,2,4-triazole-5-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 331.97314 Da
Monoisotopic Mass: 2.8
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]+	332.98042	154.5
[M+Na]+	354.96236	169.7
[M-H]-	330.96586	162.0
[M+NH4]+	350.00696	169.5
[M+K]+	370.93630	155.0
[M+H-H2O]+	314.97040	153.6
[M+HCOO]-	376.97134	168.8
[M+CH3COO]-	390.98699	168.5
[M+Na-2H]-	352.94781	159.2
[M]+	331.97259	173.7
[M]-	331.97369	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe