CID 81925

7425-81-2

Structural Information

Molecular Formula

C₉H₁₃NO₄S

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)CCO)N

InChI

InChI=1S/C9H13NO4S/c1-14-9-3-2-7(6-8(9)10)15(12,13)5-4-11/h2-3,6,11H,4-5,10H2,1H3

InChIKey

DERMVGUSAPXPSM-UHFFFAOYSA-N

Compound name

2-(3-amino-4-methoxyphenyl)sulfonylethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 231.05653 Da
Monoisotopic Mass: 0.4
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]+	232.06381	148.9
[M+Na]+	254.04575	158.5
[M+NH4]+	249.09035	155.2
[M+K]+	270.01969	152.9
[M-H]-	230.04925	148.8
[M+Na-2H]-	252.03120	152.7
[M]+	231.05598	150.4
[M]-	231.05708	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe