CID 86290013

2-hydroxyacetaminophen sulfate

Structural Information

Molecular Formula
C8H9NO6S
SMILES
CC(=O)NC1=C(C=C(C=C1)OS(=O)(=O)O)O
InChI
InChI=1S/C8H9NO6S/c1-5(10)9-7-3-2-6(4-8(7)11)15-16(12,13)14/h2-4,11H,1H3,(H,9,10)(H,12,13,14)
InChIKey
HRLQZTOIKWEZBN-UHFFFAOYSA-N
Compound name
(4-acetamido-3-hydroxyphenyl) hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

247.01506 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.02234 147.4
[M+Na]+ 270.00428 155.2
[M-H]- 246.00778 148.9
[M+NH4]+ 265.04888 163.3
[M+K]+ 285.97822 152.9
[M+H-H2O]+ 230.01232 141.7
[M+HCOO]- 292.01326 164.0
[M+CH3COO]- 306.02891 185.3
[M+Na-2H]- 267.98973 151.3
[M]+ 247.01451 150.5
[M]- 247.01561 150.5
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