CID 15880400

4-(benzenesulfonyl)-1h-pyrazole

Structural Information

Molecular Formula

C₉H₈N₂O₂S

SMILES

C1=CC=C(C=C1)S(=O)(=O)C2=CNN=C2

InChI

InChI=1S/C9H8N2O2S/c12-14(13,9-6-10-11-7-9)8-4-2-1-3-5-8/h1-7H,(H,10,11)

InChIKey

JQBCHFZDHJZJGC-UHFFFAOYSA-N

Compound name

4-(benzenesulfonyl)-1H-pyrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 208.03065 Da
Monoisotopic Mass: 1.0
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]+	209.037926	142.8
[M+Na]+	231.019868	152.7
[M-H]-	207.023374	146.5
[M+NH4]+	226.064473	160.6
[M+K]+	246.993808	148.5
[M+H-H2O]+	191.027910	136.2
[M+HCOO]-	253.028851	159.9
[M+CH3COO]-	267.044501	176.4
[M+Na-2H]-	229.005316	147.8
[M]+	208.03010142	143.4
[M]-	208.03119858	143.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe