CID 6878766

497823-80-0

Structural Information

Molecular Formula

C₁₄H₁₀BrN₅S

SMILES

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

InChI

InChI=1S/C14H10BrN5S/c15-11-6-4-10(5-7-11)9-17-20-13(18-19-14(20)21)12-3-1-2-8-16-12/h1-9H,(H,19,21)/b17-9+

InChIKey

CYJNJENOHISKDR-RQZCQDPDSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 358.98404 Da
Monoisotopic Mass: 3.2
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]+	359.991316	160.8
[M+Na]+	381.973258	175.3
[M-H]-	357.976764	169.3
[M+NH4]+	377.017863	174.9
[M+K]+	397.947198	160.2
[M+H-H2O]+	341.981300	158.7
[M+HCOO]-	403.982241	177.1
[M+CH3COO]-	417.997891	174.4
[M+Na-2H]-	379.958706	166.1
[M]+	358.98349142	180.4
[M]-	358.98458858	180.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.