CID 43531764

1153042-23-9

Structural Information

Molecular Formula

C₉H₆ClFN₂O₂S

SMILES

C1=CC(=CC=C1N2C=C(C=N2)S(=O)(=O)Cl)F

InChI

InChI=1S/C9H6ClFN2O2S/c10-16(14,15)9-5-12-13(6-9)8-3-1-7(11)2-4-8/h1-6H

InChIKey

UBXUFMHCHGUINZ-UHFFFAOYSA-N

Compound name

1-(4-fluorophenyl)pyrazole-4-sulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 259.98227 Da
Monoisotopic Mass: 2.0
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]+	260.98955	150.2
[M+Na]+	282.97149	162.8
[M-H]-	258.97499	154.5
[M+NH4]+	278.01609	167.9
[M+K]+	298.94543	157.5
[M+H-H2O]+	242.97953	143.1
[M+HCOO]-	304.98047	162.9
[M+CH3COO]-	318.99612	187.6
[M+Na-2H]-	280.95694	153.2
[M]+	259.98172	154.2
[M]-	259.98282	154.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe