CID 70806

1132-60-1

Structural Information

Molecular Formula

C₈H₁₇NO₃S

SMILES

C1CCN(CC1)CCCS(=O)(=O)O

InChI

InChI=1S/C8H17NO3S/c10-13(11,12)8-4-7-9-5-2-1-3-6-9/h1-8H2,(H,10,11,12)

InChIKey

ALDBKVFJKDDXNP-UHFFFAOYSA-N

Compound name

3-piperidin-1-ylpropane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 207.09291 Da
Monoisotopic Mass: -1.9
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]+	208.10019	145.2
[M+Na]+	230.08213	150.3
[M-H]-	206.08563	145.1
[M+NH4]+	225.12673	162.2
[M+K]+	246.05607	148.0
[M+H-H2O]+	190.09017	139.2
[M+HCOO]-	252.09111	157.2
[M+CH3COO]-	266.10676	178.1
[M+Na-2H]-	228.06758	148.0
[M]+	207.09236	143.7
[M]-	207.09346	143.7

Literature stripe

literature stripe

Patent stripe

patents stripe