CID 154699485

Ns00117250

Structural Information

Molecular Formula
C9H10O7S
SMILES
CC(=O)C1=CC(=C(C=C1OS(=O)(=O)O)OC)O
InChI
InChI=1S/C9H10O7S/c1-5(10)6-3-7(11)9(15-2)4-8(6)16-17(12,13)14/h3-4,11H,1-2H3,(H,12,13,14)
InChIKey
APWOIKVWJRZADY-UHFFFAOYSA-N
Compound name
(2-acetyl-4-hydroxy-5-methoxyphenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.0147 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.021976 149.5
[M+Na]+ 285.003918 158.2
[M-H]- 261.007424 151.3
[M+NH4]+ 280.048523 165.2
[M+K]+ 300.977858 156.6
[M+H-H2O]+ 245.011960 144.1
[M+HCOO]- 307.012901 165.0
[M+CH3COO]- 321.028551 187.4
[M+Na-2H]- 282.989366 152.1
[M]+ 262.01415142 155.7
[M]- 262.01524858 155.7
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.