CID 3037939

3683-95-2

Structural Information

Molecular Formula

C₆H₅BrN₄S₂

SMILES

CC1=NSC(=C1Br)C2=NC(=S)NN2

InChI

InChI=1S/C6H5BrN4S2/c1-2-3(7)4(13-11-2)5-8-6(12)10-9-5/h1H3,(H2,8,9,10,12)

InChIKey

RDDNQXMMNFGSKQ-UHFFFAOYSA-N

Compound name

5-(4-bromo-3-methyl-1,2-thiazol-5-yl)-1,2-dihydro-1,2,4-triazole-3-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.9139 Da
Monoisotopic Mass: 1.9
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]+	276.92118	129.5
[M+Na]+	298.90312	148.3
[M-H]-	274.90662	134.5
[M+NH4]+	293.94772	149.2
[M+K]+	314.87706	134.1
[M+H-H2O]+	258.91116	131.4
[M+HCOO]-	320.91210	140.8
[M+CH3COO]-	334.92775	145.6
[M+Na-2H]-	296.88857	131.7
[M]+	275.91335	150.1
[M]-	275.91445	150.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe