CID 109844

68227-69-0

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S

SMILES

C1=CC=C(C=C1)OS(=O)(=O)C2=CC=CC=C2N

InChI

InChI=1S/C12H11NO3S/c13-11-8-4-5-9-12(11)17(14,15)16-10-6-2-1-3-7-10/h1-9H,13H2

InChIKey

DELFPZLNAZAZRE-UHFFFAOYSA-N

Compound name

phenyl 2-aminobenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 223
Patents: 249.04596 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]+	250.05324	152.2
[M+Na]+	272.03518	160.7
[M-H]-	248.03868	159.0
[M+NH4]+	267.07978	169.1
[M+K]+	288.00912	156.5
[M+H-H2O]+	232.04322	145.2
[M+HCOO]-	294.04416	171.9
[M+CH3COO]-	308.05981	190.2
[M+Na-2H]-	270.02063	157.9
[M]+	249.04541	153.8
[M]-	249.04651	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe