CID 462580

Ro211182

Structural Information

Molecular Formula

C₁₁H₁₂N₃O₂S

SMILES

C1=CC=[N+](C=C1)NS(=O)(=O)C2=CC=C(C=C2)N

InChI

InChI=1S/C11H12N3O2S/c12-10-4-6-11(7-5-10)17(15,16)13-14-8-2-1-3-9-14/h1-9,13H,12H2/q+1

InChIKey

CDRRUKRVSVOCFE-UHFFFAOYSA-N

Compound name

4-amino-N-pyridin-1-ium-1-ylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 250.06502 Da
Monoisotopic Mass: 1.3
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]+	251.07230	150.8
[M+Na]+	273.05424	158.6
[M-H]-	249.05774	156.4
[M+NH4]+	268.09884	165.6
[M+K]+	289.02818	148.2
[M+H-H2O]+	233.06228	145.7
[M+HCOO]-	295.06322	170.0
[M+CH3COO]-	309.07887	185.5
[M+Na-2H]-	271.03969	160.2
[M]+	250.06447	148.7
[M]-	250.06557	148.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.