CID 10130698

Dtxsid001213424

Structural Information

Molecular Formula

C₉H₂₀NO₃S

SMILES

C[N+]1(CCCCC1)CCCS(=O)(=O)O

InChI

InChI=1S/C9H19NO3S/c1-10(6-3-2-4-7-10)8-5-9-14(11,12)13/h2-9H2,1H3/p+1

InChIKey

DQNQWAVIDNVATL-UHFFFAOYSA-O

Compound name

3-(1-methylpiperidin-1-ium-1-yl)propane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 345
Patents: 222.1164 Da
Monoisotopic Mass: 0.4
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]+	223.12368	145.5
[M+Na]+	245.10562	150.8
[M-H]-	221.10912	145.8
[M+NH4]+	240.15022	163.9
[M+K]+	261.07956	143.0
[M+H-H2O]+	205.11366	143.3
[M+HCOO]-	267.11460	156.8
[M+CH3COO]-	281.13025	173.5
[M+Na-2H]-	243.09107	152.1
[M]+	222.11585	142.8
[M]-	222.11695	142.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe