CID 4171

Metoprolol

Structural Information

Molecular Formula

C₁₅H₂₅NO₃

SMILES

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

InChI

InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3

InChIKey

IUBSYMUCCVWXPE-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 7420
References: 69452
Patents: 267.18344 Da
Monoisotopic Mass: 1.9
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]+	268.19072	166.1
[M+Na]+	290.17266	169.8
[M-H]-	266.17616	167.4
[M+NH4]+	285.21726	181.5
[M+K]+	306.14660	168.1
[M+H-H2O]+	250.18070	158.9
[M+HCOO]-	312.18164	186.8
[M+CH3COO]-	326.19729	200.6
[M+Na-2H]-	288.15811	167.6
[M]+	267.18289	168.9
[M]-	267.18399	168.9

Literature stripe

literature stripe

Patent stripe

patents stripe