CID 548564

2361643-87-8

Structural Information

Molecular Formula

C₃H₄BrN₃O₂S

SMILES

CS(=O)(=O)C1=NC(=NN1)Br

InChI

InChI=1S/C3H4BrN3O2S/c1-10(8,9)3-5-2(4)6-7-3/h1H3,(H,5,6,7)

InChIKey

SKMPKUZJIVVSEJ-UHFFFAOYSA-N

Compound name

3-bromo-5-methylsulfonyl-1H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.92076 Da
Monoisotopic Mass: 0.6
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]+	225.92804	127.3
[M+Na]+	247.90998	142.5
[M-H]-	223.91348	130.1
[M+NH4]+	242.95458	147.5
[M+K]+	263.88392	131.2
[M+H-H2O]+	207.91802	128.0
[M+HCOO]-	269.91896	141.7
[M+CH3COO]-	283.93461	177.6
[M+Na-2H]-	245.89543	134.1
[M]+	224.92021	147.6
[M]-	224.92131	147.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.