CID 90327798

Phenylephrine-3-o-sulfate

Structural Information

Molecular Formula
C9H13NO5S
SMILES
CNC[C@@H](C1=CC(=CC=C1)OS(=O)(=O)O)O
InChI
InChI=1S/C9H13NO5S/c1-10-6-9(11)7-3-2-4-8(5-7)15-16(12,13)14/h2-5,9-11H,6H2,1H3,(H,12,13,14)/t9-/m0/s1
InChIKey
RNPCQQLCTVIPNU-VIFPVBQESA-N
Compound name
[3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

10
Patents

247.05144 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.05872 150.2
[M+Na]+ 270.04066 156.6
[M-H]- 246.04416 151.2
[M+NH4]+ 265.08526 166.0
[M+K]+ 286.01460 154.0
[M+H-H2O]+ 230.04870 144.3
[M+HCOO]- 292.04964 166.2
[M+CH3COO]- 306.06529 186.3
[M+Na-2H]- 268.02611 154.1
[M]+ 247.05089 152.6
[M]- 247.05199 152.6
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

patents stripe