CID 4183

Mopeg sulfate

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

56
Patents

264.03036 Da
Monoisotopic Mass

-0.6
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.