CID 22963

6461-99-0

Structural Information

Molecular Formula

C₁₄H₈N₂O₂S

SMILES

C1=CC(=CC=C1C#N)S(=O)(=O)C2=CC=C(C=C2)C#N

InChI

InChI=1S/C14H8N2O2S/c15-9-11-1-5-13(6-2-11)19(17,18)14-7-3-12(10-16)4-8-14/h1-8H

InChIKey

MZKBKRFSDLTYAN-UHFFFAOYSA-N

Compound name

4-(4-cyanophenyl)sulfonylbenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 60
Patents: 268.03064 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]+	269.03792	184.0
[M+Na]+	291.01986	195.6
[M-H]-	267.02336	189.8
[M+NH4]+	286.06446	195.1
[M+K]+	306.99380	189.9
[M+H-H2O]+	251.02790	168.4
[M+HCOO]-	313.02884	192.7
[M+CH3COO]-	327.04449	221.8
[M+Na-2H]-	289.00531	183.9
[M]+	268.03009	177.3
[M]-	268.03119	177.3

Literature stripe

literature stripe

Patent stripe

patents stripe