CID 105498716

3-bromo-6-methanesulfonylpyridazine

Structural Information

Molecular Formula

C₅H₅BrN₂O₂S

SMILES

CS(=O)(=O)C1=NN=C(C=C1)Br

InChI

InChI=1S/C5H5BrN2O2S/c1-11(9,10)5-3-2-4(6)7-8-5/h2-3H,1H3

InChIKey

VEUSTTOXQLSESA-UHFFFAOYSA-N

Compound name

3-bromo-6-methylsulfonylpyridazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 235.9255 Da
Monoisotopic Mass: 0.4
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]+	236.932776	127.3
[M+Na]+	258.914718	141.9
[M-H]-	234.918224	132.3
[M+NH4]+	253.959323	147.3
[M+K]+	274.888658	130.7
[M+H-H2O]+	218.922760	127.8
[M+HCOO]-	280.923701	143.0
[M+CH3COO]-	294.939351	182.9
[M+Na-2H]-	256.900166	136.3
[M]+	235.92495142	148.9
[M]-	235.92604858	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe