CID 67556

312-31-2

Structural Information

Molecular Formula

C₁₂H₉FO₂S

SMILES

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

InChI

InChI=1S/C12H9FO2S/c13-10-6-8-12(9-7-10)16(14,15)11-4-2-1-3-5-11/h1-9H

InChIKey

MONGUDQJUIVFPI-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-4-fluorobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 248
Patents: 236.03073 Da
Monoisotopic Mass: 2.6
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]+	237.03801	146.7
[M+Na]+	259.01995	156.4
[M-H]-	235.02345	152.9
[M+NH4]+	254.06455	164.9
[M+K]+	274.99389	151.9
[M+H-H2O]+	219.02799	139.4
[M+HCOO]-	281.02893	165.0
[M+CH3COO]-	295.04458	186.5
[M+Na-2H]-	257.00540	152.1
[M]+	236.03018	147.7
[M]-	236.03128	147.7

Literature stripe

literature stripe

Patent stripe

patents stripe