CID 118561847

Benzeneacetamide-4-o-sulphate

Structural Information

Molecular Formula
C8H9NO5S
SMILES
C1=CC(=CC=C1CC(=O)N)OS(=O)(=O)O
InChI
InChI=1S/C8H9NO5S/c9-8(10)5-6-1-3-7(4-2-6)14-15(11,12)13/h1-4H,5H2,(H2,9,10)(H,11,12,13)
InChIKey
XPBXOWYWJUBGMF-UHFFFAOYSA-N
Compound name
[4-(2-amino-2-oxoethyl)phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

231.02014 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.02742 146.7
[M+Na]+ 254.00936 155.3
[M+NH4]+ 249.05396 152.1
[M+K]+ 269.98330 151.0
[M-H]- 230.01286 145.5
[M+Na-2H]- 251.99481 150.1
[M]+ 231.01959 147.6
[M]- 231.02069 147.6
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

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