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]+ 263.02198 149.5
[M+Na]+ 285.00392 158.2
[M-H]- 261.00742 151.3
[M+NH4]+ 280.04852 165.2
[M+K]+ 300.97786 156.6
[M+H-H2O]+ 245.01196 144.1
[M+HCOO]- 307.01290 165.0
[M+CH3COO]- 321.02855 187.4
[M+Na-2H]- 282.98937 152.1
[M]+ 262.01415 155.7
[M]- 262.01525 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.