CID 99613238

Sodium 3-(pyrrolidine-1-sulfonyl)benzene-1-sulfinate

Structural Information

Molecular Formula

C₁₀H₁₃NO₄S₂

SMILES

C1CCN(C1)S(=O)(=O)C2=CC=CC(=C2)S(=O)O

InChI

InChI=1S/C10H13NO4S2/c12-16(13)9-4-3-5-10(8-9)17(14,15)11-6-1-2-7-11/h3-5,8H,1-2,6-7H2,(H,12,13)

InChIKey

NGMBOGKPOSXPOS-UHFFFAOYSA-N

Compound name

3-pyrrolidin-1-ylsulfonylbenzenesulfinic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 275.0286 Da
Monoisotopic Mass: 0.8
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]+	276.035876	159.4
[M+Na]+	298.017818	167.0
[M-H]-	274.021324	163.3
[M+NH4]+	293.062423	175.7
[M+K]+	313.991758	162.8
[M+H-H2O]+	258.025860	153.9
[M+HCOO]-	320.026801	168.6
[M+CH3COO]-	334.042451	187.5
[M+Na-2H]-	296.003266	159.3
[M]+	275.02805142	160.1
[M]-	275.02914858	160.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.