CID 100205

Nsc 374113

Structural Information

Molecular Formula

C₉H₂₀N₂O₅S

SMILES

C1CN(CCN1CCO)CC(CS(=O)(=O)O)O

InChI

InChI=1S/C9H20N2O5S/c12-6-5-10-1-3-11(4-2-10)7-9(13)8-17(14,15)16/h9,12-13H,1-8H2,(H,14,15,16)

InChIKey

GIZQLVPDAOBAFN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 9900
Patents: 268.10928 Da
Monoisotopic Mass: -4.6
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]+	269.11656	159.2
[M+Na]+	291.09850	163.0
[M-H]-	267.10200	154.8
[M+NH4]+	286.14310	170.9
[M+K]+	307.07244	160.2
[M+H-H2O]+	251.10654	152.8
[M+HCOO]-	313.10748	165.9
[M+CH3COO]-	327.12313	185.5
[M+Na-2H]-	289.08395	159.5
[M]+	268.10873	157.5
[M]-	268.10983	157.5

Literature stripe

literature stripe

Patent stripe

patents stripe