CID 2465

Bufetolol

Structural Information

Molecular Formula

C₁₈H₂₉NO₄

SMILES

CC(C)(C)NCC(COC1=CC=CC=C1OCC2CCCO2)O

InChI

InChI=1S/C18H29NO4/c1-18(2,3)19-11-14(20)12-22-16-8-4-5-9-17(16)23-13-15-7-6-10-21-15/h4-5,8-9,14-15,19-20H,6-7,10-13H2,1-3H3

InChIKey

AKLNLVOZXMQGSI-UHFFFAOYSA-N

Compound name

1-(tert-butylamino)-3-[2-(oxolan-2-ylmethoxy)phenoxy]propan-2-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 9
References: 4314
Patents: 323.20966 Da
Monoisotopic Mass: 2.6
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]+	324.21694	179.4
[M+Na]+	346.19888	181.6
[M-H]-	322.20238	184.1
[M+NH4]+	341.24348	192.7
[M+K]+	362.17282	180.7
[M+H-H2O]+	306.20692	172.2
[M+HCOO]-	368.20786	197.2
[M+CH3COO]-	382.22351	207.0
[M+Na-2H]-	344.18433	181.1
[M]+	323.20911	180.8
[M]-	323.21021	180.8

Literature stripe

literature stripe

Patent stripe

patents stripe