CID 174699

Paeonol sulfate

Structural Information

Molecular Formula

C₉H₁₀O₆S

SMILES

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

InChI

InChI=1S/C9H10O6S/c1-6(10)8-4-3-7(14-2)5-9(8)15-16(11,12)13/h3-5H,1-2H3,(H,11,12,13)

InChIKey

RSQFVCRSJCQZST-UHFFFAOYSA-N

Compound name

(2-acetyl-5-methoxyphenyl) hydrogen sulfate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 0
Patents: 246.0198 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]+	247.02708	147.2
[M+Na]+	269.00902	155.9
[M-H]-	245.01252	150.2
[M+NH4]+	264.05362	164.2
[M+K]+	284.98296	154.4
[M+H-H2O]+	229.01706	141.6
[M+HCOO]-	291.01800	164.1
[M+CH3COO]-	305.03365	186.1
[M+Na-2H]-	266.99447	150.6
[M]+	246.01925	153.5
[M]-	246.02035	153.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.