CID 95207

Phenyl 3-nitrobenzenesulfonate

Structural Information

Molecular Formula

C₁₂H₉NO₅S

SMILES

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

InChI

InChI=1S/C12H9NO5S/c14-13(15)10-5-4-8-12(9-10)19(16,17)18-11-6-2-1-3-7-11/h1-9H

InChIKey

ISRIIYJVEICKKW-UHFFFAOYSA-N

Compound name

phenyl 3-nitrobenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 279.02014 Da
Monoisotopic Mass: 2.9
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]+	280.02742	154.0
[M+Na]+	302.00936	167.7
[M+NH4]+	297.05396	161.4
[M+K]+	317.98330	162.9
[M-H]-	278.01286	158.1
[M+Na-2H]-	299.99481	162.6
[M]+	279.01959	157.5
[M]-	279.02069	157.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe