CID 42396

Prenalterol

Structural Information

Molecular Formula

C₁₂H₁₉NO₃

SMILES

CC(C)NC[C@@H](COC1=CC=C(C=C1)O)O

InChI

InChI=1S/C12H19NO3/c1-9(2)13-7-11(15)8-16-12-5-3-10(14)4-6-12/h3-6,9,11,13-15H,7-8H2,1-2H3/t11-/m0/s1

InChIKey

ADUKCCWBEDSMEB-NSHDSACASA-N

Compound name

4-[(2S)-2-hydroxy-3-(propan-2-ylamino)propoxy]phenol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 320
References: 3014
Patents: 225.13649 Da
Monoisotopic Mass: 1.4
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]+	226.14377	152.6
[M+Na]+	248.12571	157.2
[M-H]-	224.12921	153.1
[M+NH4]+	243.17031	169.0
[M+K]+	264.09965	155.3
[M+H-H2O]+	208.13375	146.3
[M+HCOO]-	270.13469	172.8
[M+CH3COO]-	284.15034	189.2
[M+Na-2H]-	246.11116	155.2
[M]+	225.13594	152.5
[M]-	225.13704	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe