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

184
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

literature stripe

Patent stripe

patents stripe