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

24
Patents

262.0147 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.02198 149.5
[M+Na]+ 285.00392 158.2
[M-H]- 261.00742 151.3
[M+NH4]+ 280.04852 165.2
[M+K]+ 300.97786 156.6
[M+H-H2O]+ 245.01196 144.1
[M+HCOO]- 307.01290 165.0
[M+CH3COO]- 321.02855 187.4
[M+Na-2H]- 282.98937 152.1
[M]+ 262.01415 155.7
[M]- 262.01525 155.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.