CID 22833570

3,4-dihydroxyphenylglycol o-sulfate

Structural Information

Molecular Formula
C8H10O7S
SMILES
C1=CC(=C(C=C1C(CO)O)O)OS(=O)(=O)O
InChI
InChI=1S/C8H10O7S/c9-4-7(11)5-1-2-8(6(10)3-5)15-16(12,13)14/h1-3,7,9-11H,4H2,(H,12,13,14)
InChIKey
MFYFKAXYRXODPL-UHFFFAOYSA-N
Compound name
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.01472 Da
Monoisotopic Mass

-1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.02200 147.8
[M+Na]+ 273.00394 154.8
[M-H]- 249.00744 146.3
[M+NH4]+ 268.04854 162.3
[M+K]+ 288.97788 152.2
[M+H-H2O]+ 233.01198 142.6
[M+HCOO]- 295.01292 160.4
[M+CH3COO]- 309.02857 179.4
[M+Na-2H]- 270.98939 150.5
[M]+ 250.01417 150.2
[M]- 250.01527 150.2
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

No patent data available for this compound.