CID 129626609

2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl hydrogen sulfate

Structural Information

Molecular Formula
C11H12O7S
SMILES
C1CC(=O)OC1CC2=CC(=C(C=C2)O)OS(=O)(=O)O
InChI
InChI=1S/C11H12O7S/c12-9-3-1-7(5-8-2-4-11(13)17-8)6-10(9)18-19(14,15)16/h1,3,6,8,12H,2,4-5H2,(H,14,15,16)
InChIKey
YAXFVDUJDAQPTJ-UHFFFAOYSA-N
Compound name
[2-hydroxy-5-[(5-oxooxolan-2-yl)methyl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

288.03036 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.03764 158.1
[M+Na]+ 311.01958 166.1
[M-H]- 287.02308 163.5
[M+NH4]+ 306.06418 173.2
[M+K]+ 326.99352 164.6
[M+H-H2O]+ 271.02762 153.2
[M+HCOO]- 333.02856 173.0
[M+CH3COO]- 347.04421 189.2
[M+Na-2H]- 309.00503 160.6
[M]+ 288.02981 162.1
[M]- 288.03091 162.1
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

patents stripe