CID 6041

Phenylephrine

Structural Information

Molecular Formula

C₉H₁₃NO₂

SMILES

CNC[C@@H](C1=CC(=CC=C1)O)O

InChI

InChI=1S/C9H13NO2/c1-10-6-9(12)7-3-2-4-8(11)5-7/h2-5,9-12H,6H2,1H3/t9-/m0/s1

InChIKey

SONNWYBIRXJNDC-VIFPVBQESA-N

Compound name

3-[(1R)-1-hydroxy-2-(methylamino)ethyl]phenol

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 17222
References: 67467
Patents: 167.09464 Da
Monoisotopic Mass: -0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	168.101916	135.5
[M+Na]+	190.083858	141.8
[M-H]-	166.087364	136.6
[M+NH4]+	185.128463	154.5
[M+K]+	206.057798	139.5
[M+H-H2O]+	150.091900	130.0
[M+HCOO]-	212.092841	157.5
[M+CH3COO]-	226.108491	177.1
[M+Na-2H]-	188.069306	141.0
[M]+	167.09409142	133.5
[M]-	167.09518858	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe