CID 16036977

3-(n-methylpentylamino)propionic acid hydrochloride

Structural Information

Molecular Formula

C₉H₁₉NO₂

SMILES

CCCCCN(C)CCC(=O)O

InChI

InChI=1S/C9H19NO2/c1-3-4-5-7-10(2)8-6-9(11)12/h3-8H2,1-2H3,(H,11,12)

InChIKey

YWSCUVIPKSJBRU-UHFFFAOYSA-N

Compound name

3-[methyl(pentyl)amino]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 549
Patents: 173.14159 Da
Monoisotopic Mass: -0.7
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]+	174.148866	142.4
[M+Na]+	196.130808	147.3
[M-H]-	172.134314	142.2
[M+NH4]+	191.175413	162.4
[M+K]+	212.104748	147.5
[M+H-H2O]+	156.138850	136.9
[M+HCOO]-	218.139791	164.9
[M+CH3COO]-	232.155441	185.8
[M+Na-2H]-	194.116256	145.5
[M]+	173.14104142	144.9
[M]-	173.14213858	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe