CID 79723

Pipes

Structural Information

Molecular Formula

C₈H₁₈N₂O₆S₂

SMILES

C1CN(CCN1CCS(=O)(=O)O)CCS(=O)(=O)O

InChI

InChI=1S/C8H18N2O6S2/c11-17(12,13)7-5-9-1-2-10(4-3-9)6-8-18(14,15)16/h1-8H2,(H,11,12,13)(H,14,15,16)

InChIKey

IHPYMWDTONKSCO-UHFFFAOYSA-N

Compound name

2-[4-(2-sulfoethyl)piperazin-1-yl]ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 113
References: 54706
Patents: 302.06064 Da
Monoisotopic Mass: -6.7
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]+	303.06792	165.9
[M+Na]+	325.04986	171.0
[M+NH4]+	320.09446	169.0
[M+K]+	341.02380	166.5
[M-H]-	301.05336	161.0
[M+Na-2H]-	323.03531	164.8
[M]+	302.06009	165.6
[M]-	302.06119	165.6

Literature stripe

literature stripe

Patent stripe

patents stripe