CID 83634

Phenyl 3-aminobenzenesulfonate

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S

SMILES

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

InChI

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

InChIKey

CHJVFEINHNDFKC-UHFFFAOYSA-N

Compound name

phenyl 3-aminobenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 35
Patents: 249.04596 Da
Monoisotopic Mass: 2.4
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	165.1
[M+NH4]+	267.07978	160.3
[M+K]+	288.00912	157.2
[M-H]-	248.03868	156.1
[M+Na-2H]-	270.02063	161.1
[M]+	249.04541	155.6
[M]-	249.04651	155.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe