CID 43422397

1082812-11-0

Structural Information

Molecular Formula

C₁₁H₂₁NO₂

SMILES

CC(C)CC(=O)N1CCCC(C1)CO

InChI

InChI=1S/C11H21NO2/c1-9(2)6-11(14)12-5-3-4-10(7-12)8-13/h9-10,13H,3-8H2,1-2H3

InChIKey

SITJTKXMNWNRFB-UHFFFAOYSA-N

Compound name

1-[3-(hydroxymethyl)piperidin-1-yl]-3-methylbutan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 33
Patents: 199.15723 Da
Monoisotopic Mass: 1.0
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]+	200.16451	148.9
[M+Na]+	222.14645	152.7
[M-H]-	198.14995	148.7
[M+NH4]+	217.19105	166.0
[M+K]+	238.12039	151.4
[M+H-H2O]+	182.15449	142.5
[M+HCOO]-	244.15543	164.3
[M+CH3COO]-	258.17108	183.8
[M+Na-2H]-	220.13190	149.4
[M]+	199.15668	145.1
[M]-	199.15778	145.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe