CID 164803

Barium anilinobenzenesulphonate

Structural Information

Molecular Formula

C₁₂H₁₁NO₃S

SMILES

C1=CC=C(C=C1)NC2=CC=CC=C2S(=O)(=O)O

InChI

InChI=1S/C12H11NO3S/c14-17(15,16)12-9-5-4-8-11(12)13-10-6-2-1-3-7-10/h1-9,13H,(H,14,15,16)

InChIKey

VPWKLSJXGBLEAM-UHFFFAOYSA-N

Compound name

2-anilinobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 54
Patents: 249.04596 Da
Monoisotopic Mass: 2.8
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	152.3
[M+Na]+	272.03518	164.8
[M+NH4]+	267.07978	160.2
[M+K]+	288.00912	157.0
[M-H]-	248.03868	155.7
[M+Na-2H]-	270.02063	161.0
[M]+	249.04541	155.5
[M]-	249.04651	155.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe