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]+ 249.006346 145.6
[M+Na]+ 270.988288 154.3
[M-H]- 246.991794 146.1
[M+NH4]+ 266.032893 161.2
[M+K]+ 286.962228 152.0
[M+H-H2O]+ 230.996330 140.6
[M+HCOO]- 292.997271 159.9
[M+CH3COO]- 307.012921 182.1
[M+Na-2H]- 268.973736 148.2
[M]+ 247.99852142 149.6
[M]- 247.99961858 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

literature stripe

Patent stripe

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