CID 71315559

Betaxolol ep impurity e

Structural Information

Molecular Formula

C₁₈H₃₁NO₃

SMILES

CCCCOCCC1=CC=C(C=C1)OCC(CNC(C)C)O

InChI

InChI=1S/C18H31NO3/c1-4-5-11-21-12-10-16-6-8-18(9-7-16)22-14-17(20)13-19-15(2)3/h6-9,15,17,19-20H,4-5,10-14H2,1-3H3

InChIKey

MKCUROGLDRTSBT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 309.2304 Da
Monoisotopic Mass: 3.1
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]+	310.237676	179.8
[M+Na]+	332.219618	182.1
[M-H]-	308.223124	180.5
[M+NH4]+	327.264223	193.4
[M+K]+	348.193558	179.7
[M+H-H2O]+	292.227660	171.9
[M+HCOO]-	354.228601	199.4
[M+CH3COO]-	368.244251	209.6
[M+Na-2H]-	330.205066	179.7
[M]+	309.22985142	183.7
[M]-	309.23094858	183.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe