CID 13505616

26405-77-6

Structural Information

Molecular Formula

C₉H₁₃NO₅S

SMILES

CNCC(C1=CC(=C(C=C1)O)O)S(=O)(=O)O

InChI

InChI=1S/C9H13NO5S/c1-10-5-9(16(13,14)15)6-2-3-7(11)8(12)4-6/h2-4,9-12H,5H2,1H3,(H,13,14,15)

InChIKey

TYYGQMPOZGEFQL-UHFFFAOYSA-N

Compound name

1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 94
Patents: 247.05144 Da
Monoisotopic Mass: -4.1
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]+	248.058716	150.1
[M+Na]+	270.040658	156.8
[M-H]-	246.044164	149.9
[M+NH4]+	265.085263	165.3
[M+K]+	286.014598	153.4
[M+H-H2O]+	230.048700	144.6
[M+HCOO]-	292.049641	164.4
[M+CH3COO]-	306.065291	185.3
[M+Na-2H]-	268.026106	152.8
[M]+	247.05089142	151.0
[M]-	247.05198858	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe