CID 62936

Metoprolol acid

Structural Information

Molecular Formula

C₁₄H₂₁NO₄

SMILES

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

InChI

InChI=1S/C14H21NO4/c1-10(2)15-8-12(16)9-19-13-5-3-11(4-6-13)7-14(17)18/h3-6,10,12,15-16H,7-9H2,1-2H3,(H,17,18)

InChIKey

PUQIRTNPJRFRCZ-UHFFFAOYSA-N

Compound name

2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 7
References: 102
Patents: 267.14706 Da
Monoisotopic Mass: -1.5
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]+	268.15434	163.2
[M+Na]+	290.13628	171.2
[M+NH4]+	285.18088	168.3
[M+K]+	306.11022	167.6
[M-H]-	266.13978	162.6
[M+Na-2H]-	288.12173	165.8
[M]+	267.14651	163.7
[M]-	267.14761	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe