CID 10848131

2,4-dihydroxyacetophenone-5-o-sulfate

Structural Information

Molecular Formula
C8H8O7S
SMILES
CC(=O)C1=CC(=C(C=C1O)O)OS(=O)(=O)O
InChI
InChI=1S/C8H8O7S/c1-4(9)5-2-8(15-16(12,13)14)7(11)3-6(5)10/h2-3,10-11H,1H3,(H,12,13,14)
InChIKey
CYVRFZMFCIXKPO-UHFFFAOYSA-N
Compound name
(5-acetyl-2,4-dihydroxyphenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.99907 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.00635 145.6
[M+Na]+ 270.98829 154.3
[M-H]- 246.99179 146.1
[M+NH4]+ 266.03289 161.2
[M+K]+ 286.96223 152.0
[M+H-H2O]+ 230.99633 140.6
[M+HCOO]- 292.99727 159.9
[M+CH3COO]- 307.01292 182.1
[M+Na-2H]- 268.97374 148.2
[M]+ 247.99852 149.6
[M]- 247.99962 149.6
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.