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

3
Annotation Hits: 0
References: 69
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]+	250.053236	151.6
[M+Na]+	272.035178	159.6
[M-H]-	248.038684	157.5
[M+NH4]+	267.079783	168.1
[M+K]+	288.009118	155.0
[M+H-H2O]+	232.043220	144.9
[M+HCOO]-	294.044161	170.5
[M+CH3COO]-	308.059811	188.3
[M+Na-2H]-	270.020626	158.0
[M]+	249.04541142	152.4
[M]-	249.04650858	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe