CID 153005

Tyramine o-sulfate

Structural Information

Molecular Formula

C₈H₁₁NO₄S

SMILES

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

InChI

InChI=1S/C8H11NO4S/c9-6-5-7-1-3-8(4-2-7)13-14(10,11)12/h1-4H,5-6,9H2,(H,10,11,12)

InChIKey

DYDUXGMDSXJQFT-UHFFFAOYSA-N

Compound name

[4-(2-aminoethyl)phenyl] hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 5
References: 37
Patents: 217.04088 Da
Monoisotopic Mass: -2.0
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]+	218.04816	143.2
[M+Na]+	240.03010	151.0
[M-H]-	216.03360	145.3
[M+NH4]+	235.07470	160.8
[M+K]+	256.00404	148.0
[M+H-H2O]+	200.03814	137.3
[M+HCOO]-	262.03908	161.2
[M+CH3COO]-	276.05473	181.9
[M+Na-2H]-	238.01555	147.7
[M]+	217.04033	145.3
[M]-	217.04143	145.3

Literature stripe

literature stripe

Patent stripe

patents stripe