CID 9839373

Hepes acetate

Structural Information

Molecular Formula

C₁₀H₂₀N₂O₅S

SMILES

CC(=O)OCCN1CCN(CC1)CCS(=O)(=O)O

InChI

InChI=1S/C10H20N2O5S/c1-10(13)17-8-6-11-2-4-12(5-3-11)7-9-18(14,15)16/h2-9H2,1H3,(H,14,15,16)

InChIKey

NXNFAMOSVYWQFX-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 53
Patents: 280.10928 Da
Monoisotopic Mass: -3.4
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]+	281.116556	162.1
[M+Na]+	303.098498	166.8
[M-H]-	279.102004	160.6
[M+NH4]+	298.143103	174.8
[M+K]+	319.072438	164.9
[M+H-H2O]+	263.106540	155.2
[M+HCOO]-	325.107481	171.8
[M+CH3COO]-	339.123131	191.7
[M+Na-2H]-	301.083946	162.8
[M]+	280.10873142	163.7
[M]-	280.10982858	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe