CID 18457607

Schembl10781958

Structural Information

Molecular Formula

C₈H₁₈N₂O₄S

SMILES

CC(N1CCN(CC1)CCO)S(=O)(=O)O

InChI

InChI=1S/C8H18N2O4S/c1-8(15(12,13)14)10-4-2-9(3-5-10)6-7-11/h8,11H,2-7H2,1H3,(H,12,13,14)

InChIKey

CWUAAQVTCQLNTH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 20
References: 9886
Patents: 238.09872 Da
Monoisotopic Mass: -3.5
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]+	239.105996	152.2
[M+Na]+	261.087938	157.2
[M-H]-	237.091444	149.5
[M+NH4]+	256.132543	166.0
[M+K]+	277.061878	154.9
[M+H-H2O]+	221.095980	145.9
[M+HCOO]-	283.096921	160.5
[M+CH3COO]-	297.112571	182.6
[M+Na-2H]-	259.073386	153.1
[M]+	238.09817142	150.5
[M]-	238.09926858	150.5

Literature stripe

literature stripe

Patent stripe

patents stripe