CID 64984

31515-43-2

Structural Information

Molecular Formula

C₁₂H₉NO₄S

SMILES

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

InChI

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

InChIKey

GKNMUCPEXSCGKC-UHFFFAOYSA-N

Compound name

1-(benzenesulfonyl)-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 13
References: 99
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]+	264.032516	154.1
[M+Na]+	286.014458	161.4
[M-H]-	262.017964	161.3
[M+NH4]+	281.059063	169.8
[M+K]+	301.988398	153.6
[M+H-H2O]+	246.022500	151.5
[M+HCOO]-	308.023441	174.2
[M+CH3COO]-	322.039091	184.9
[M+Na-2H]-	283.999906	161.9
[M]+	263.02469142	154.1
[M]-	263.02578858	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe