CID 361292

Nsc624234

Structural Information

Molecular Formula

C₁₃H₁₁NO₅S

SMILES

COC1=CC=C(C=C1)S(=O)(=O)C2=CC=CC=C2[N+](=O)[O-]

InChI

InChI=1S/C13H11NO5S/c1-19-10-6-8-11(9-7-10)20(17,18)13-5-3-2-4-12(13)14(15)16/h2-9H,1H3

InChIKey

DKABUUUQBRVEAB-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)sulfonyl-2-nitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 293.0358 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]+	294.04308	161.8
[M+Na]+	316.02502	169.1
[M-H]-	292.02852	169.1
[M+NH4]+	311.06962	176.3
[M+K]+	331.99896	161.6
[M+H-H2O]+	276.03306	158.8
[M+HCOO]-	338.03400	181.6
[M+CH3COO]-	352.04965	191.2
[M+Na-2H]-	314.01047	168.7
[M]+	293.03525	163.8
[M]-	293.03635	163.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.