CID 54593647

4-bromo-1-(2-methanesulfonylethyl)-1h-pyrazole

Structural Information

Molecular Formula

C₆H₉BrN₂O₂S

SMILES

CS(=O)(=O)CCN1C=C(C=N1)Br

InChI

InChI=1S/C6H9BrN2O2S/c1-12(10,11)3-2-9-5-6(7)4-8-9/h4-5H,2-3H2,1H3

InChIKey

WKZPINIVWFYJRU-UHFFFAOYSA-N

Compound name

4-bromo-1-(2-methylsulfonylethyl)pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 251.95682 Da
Monoisotopic Mass: 0.2
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]+	252.96410	137.0
[M+Na]+	274.94604	151.5
[M-H]-	250.94954	141.9
[M+NH4]+	269.99064	158.2
[M+K]+	290.91998	140.5
[M+H-H2O]+	234.95408	137.5
[M+HCOO]-	296.95502	153.1
[M+CH3COO]-	310.97067	185.7
[M+Na-2H]-	272.93149	142.9
[M]+	251.95627	159.7
[M]-	251.95737	159.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe