CID 3035420

3-methoxy-4-hydroxyphenylglycol sulfate

Structural Information

Molecular Formula
C9H12O7S
SMILES
COC1=C(C=CC(=C1)C(CO)OS(=O)(=O)O)O
InChI
InChI=1S/C9H12O7S/c1-15-8-4-6(2-3-7(8)11)9(5-10)16-17(12,13)14/h2-4,9-11H,5H2,1H3,(H,12,13,14)
InChIKey
SBKADJXSGGTEPN-UHFFFAOYSA-N
Compound name
[2-hydroxy-1-(4-hydroxy-3-methoxyphenyl)ethyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

77
References

19
Patents

264.03036 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.03764 151.8
[M+Na]+ 287.01958 158.9
[M-H]- 263.02308 151.7
[M+NH4]+ 282.06418 166.5
[M+K]+ 302.99352 156.9
[M+H-H2O]+ 247.02762 146.3
[M+HCOO]- 309.02856 165.6
[M+CH3COO]- 323.04421 184.6
[M+Na-2H]- 285.00503 154.5
[M]+ 264.02981 156.4
[M]- 264.03091 156.4
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

patents stripe