CID 122136

Dopamine 3-o-sulfate

Structural Information

Molecular Formula

C₈H₁₁NO₅S

SMILES

C1=CC(=C(C=C1CCN)OS(=O)(=O)O)O

InChI

InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)

InChIKey

NZKRYJGNYPYXJZ-UHFFFAOYSA-N

Compound name

[5-(2-aminoethyl)-2-hydroxyphenyl] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 47
References: 90
Patents: 233.0358 Da
Monoisotopic Mass: -3.0
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]+	234.04308	145.9
[M+Na]+	256.02502	153.9
[M-H]-	232.02852	146.8
[M+NH4]+	251.06962	162.3
[M+K]+	271.99896	150.6
[M+H-H2O]+	216.03306	140.2
[M+HCOO]-	278.03400	162.5
[M+CH3COO]-	292.04965	183.1
[M+Na-2H]-	254.01047	149.6
[M]+	233.03525	147.9
[M]-	233.03635	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe