CID 6468394

4-bromo-1-(phenylsulfonyl)pyrazole

Structural Information

Molecular Formula

C₉H₇BrN₂O₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)N2C=C(C=N2)Br

InChI

InChI=1S/C9H7BrN2O2S/c10-8-6-11-12(7-8)15(13,14)9-4-2-1-3-5-9/h1-7H

InChIKey

SAQVJLOSQUFTDU-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-4-bromopyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 285.94116 Da
Monoisotopic Mass: 2.2
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]+	286.94844	144.5
[M+Na]+	308.93038	159.0
[M-H]-	284.93388	152.6
[M+NH4]+	303.97498	164.2
[M+K]+	324.90432	147.5
[M+H-H2O]+	268.93842	144.8
[M+HCOO]-	330.93936	161.4
[M+CH3COO]-	344.95501	190.0
[M+Na-2H]-	306.91583	151.3
[M]+	285.94061	166.1
[M]-	285.94171	166.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe