CID 83939

Acetaminophen sulfate

Structural Information

Molecular Formula
C8H9NO5S
SMILES
CC(=O)NC1=CC=C(C=C1)OS(=O)(=O)O
InChI
InChI=1S/C8H9NO5S/c1-6(10)9-7-2-4-8(5-3-7)14-15(11,12)13/h2-5H,1H3,(H,9,10)(H,11,12,13)
InChIKey
IGTYILLPRJOVFY-UHFFFAOYSA-N
Compound name
(4-acetamidophenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

77
References

190
Patents

231.02014 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.02742 145.0
[M+Na]+ 254.00936 152.6
[M-H]- 230.01286 147.7
[M+NH4]+ 249.05396 162.1
[M+K]+ 269.98330 150.6
[M+H-H2O]+ 214.01740 139.1
[M+HCOO]- 276.01834 163.0
[M+CH3COO]- 290.03399 184.1
[M+Na-2H]- 251.99481 149.7
[M]+ 231.01959 148.1
[M]- 231.02069 148.1
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

No patent data available for this compound.