CID 10587535

2-hydroxy-4-methoxyacetophenone 5-sulfate

Structural Information

Molecular Formula

C₉H₁₀O₇S

SMILES

CC(=O)C1=CC(=C(C=C1O)OC)OS(=O)(=O)O

InChI

InChI=1S/C9H10O7S/c1-5(10)6-3-9(16-17(12,13)14)8(15-2)4-7(6)11/h3-4,11H,1-2H3,(H,12,13,14)

InChIKey

IFFSTUJRUZMSDG-UHFFFAOYSA-N

Compound name

(5-acetyl-4-hydroxy-2-methoxyphenyl) hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 262.0147 Da
Monoisotopic Mass: 0.8
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]+	263.02198	153.6
[M+Na]+	285.00392	162.8
[M+NH4]+	280.04852	158.0
[M+K]+	300.97786	159.5
[M-H]-	261.00742	150.9
[M+Na-2H]-	282.98937	155.6
[M]+	262.01415	154.2
[M]-	262.01525	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe