CID 68951

Metiprenaline

Structural Information

Molecular Formula

C₁₂H₁₉NO₃

SMILES

CC(C)NCC(C1=CC(=C(C=C1)O)OC)O

InChI

InChI=1S/C12H19NO3/c1-8(2)13-7-11(15)9-4-5-10(14)12(6-9)16-3/h4-6,8,11,13-15H,7H2,1-3H3

InChIKey

XXCCGRRUBBGZRE-UHFFFAOYSA-N

Compound name

4-[1-hydroxy-2-(propan-2-ylamino)ethyl]-2-methoxyphenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 20
References: 547
Patents: 225.13649 Da
Monoisotopic Mass: -0.2
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	152.3
[M+Na]+	248.12571	157.8
[M-H]-	224.12921	153.2
[M+NH4]+	243.17031	169.0
[M+K]+	264.09965	156.0
[M+H-H2O]+	208.13375	146.2
[M+HCOO]-	270.13469	172.5
[M+CH3COO]-	284.15034	190.4
[M+Na-2H]-	246.11116	154.2
[M]+	225.13594	152.5
[M]-	225.13704	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe