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: 59
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	151.6
[M+Na]+	272.03518	159.6
[M-H]-	248.03868	157.5
[M+NH4]+	267.07978	168.1
[M+K]+	288.00912	155.0
[M+H-H2O]+	232.04322	144.9
[M+HCOO]-	294.04416	170.5
[M+CH3COO]-	308.05981	188.3
[M+Na-2H]-	270.02063	158.0
[M]+	249.04541	152.4
[M]-	249.04651	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe