CID 96708

1-nitro-4-(phenylsulfonyl)benzene

Structural Information

Molecular Formula

C₁₂H₉NO₄S

SMILES

C1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

InChI

InChI=1S/C12H9NO4S/c14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11/h1-9H

InChIKey

OECHJYYZMSUILG-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-4-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 97
Patents: 263.02524 Da
Monoisotopic Mass: 2.7
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]+	264.03252	150.9
[M+Na]+	286.01446	165.2
[M+NH4]+	281.05906	159.0
[M+K]+	301.98840	159.8
[M-H]-	262.01796	155.5
[M+Na-2H]-	283.99991	160.0
[M]+	263.02469	154.7
[M]-	263.02579	154.7

Literature stripe

literature stripe

Patent stripe

patents stripe