CID 162181

O-demethylmetoprolol

Structural Information

Molecular Formula

C₁₄H₂₃NO₃

SMILES

CC(C)NCC(COC1=CC=C(C=C1)CCO)O

InChI

InChI=1S/C14H23NO3/c1-11(2)15-9-13(17)10-18-14-5-3-12(4-6-14)7-8-16/h3-6,11,13,15-17H,7-10H2,1-2H3

InChIKey

CUKXSBOAIJILRY-UHFFFAOYSA-N

Compound name

1-[4-(2-hydroxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 3
References: 13
Patents: 253.1678 Da
Monoisotopic Mass: 1.3
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]+	254.17508	161.8
[M+Na]+	276.15702	165.4
[M-H]-	252.16052	161.9
[M+NH4]+	271.20162	177.0
[M+K]+	292.13096	163.1
[M+H-H2O]+	236.16506	155.0
[M+HCOO]-	298.16600	181.3
[M+CH3COO]-	312.18165	195.2
[M+Na-2H]-	274.14247	163.3
[M]+	253.16725	162.3
[M]-	253.16835	162.3

Literature stripe

literature stripe

Patent stripe

patents stripe