CID 16791721

1220034-77-4

Structural Information

Molecular Formula

C₉H₁₈N₂O

SMILES

CC1CCCN(C1)C(=O)CCN

InChI

InChI=1S/C9H18N2O/c1-8-3-2-6-11(7-8)9(12)4-5-10/h8H,2-7,10H2,1H3

InChIKey

TXTHAPFQRXUSHF-UHFFFAOYSA-N

Compound name

3-amino-1-(3-methylpiperidin-1-yl)propan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 170.1419 Da
Monoisotopic Mass: 0.0
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]+	171.14918	140.8
[M+Na]+	193.13112	145.3
[M-H]-	169.13462	141.6
[M+NH4]+	188.17572	159.3
[M+K]+	209.10506	144.0
[M+H-H2O]+	153.13916	134.1
[M+HCOO]-	215.14010	159.5
[M+CH3COO]-	229.15575	181.7
[M+Na-2H]-	191.11657	143.3
[M]+	170.14135	135.5
[M]-	170.14245	135.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe