CID 85255

Hepps

Structural Information

Molecular Formula

C₉H₂₀N₂O₄S

SMILES

C1CN(CCN1CCCS(=O)(=O)O)CCO

InChI

InChI=1S/C9H20N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h12H,1-9H2,(H,13,14,15)

InChIKey

OWXMKDGYPWMGEB-UHFFFAOYSA-N

Compound name

3-[4-(2-hydroxyethyl)piperazin-1-yl]propane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 22
References: 17776
Patents: 252.11438 Da
Monoisotopic Mass: -3.6
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]+	253.12166	156.9
[M+Na]+	275.10360	164.0
[M+NH4]+	270.14820	161.7
[M+K]+	291.07754	159.0
[M-H]-	251.10710	153.9
[M+Na-2H]-	273.08905	157.5
[M]+	252.11383	157.0
[M]-	252.11493	157.0

Literature stripe

literature stripe

Patent stripe

patents stripe