CID 13765821

N-octyl-beta-alanine

Structural Information

Molecular Formula

C₁₁H₂₃NO₂

SMILES

CCCCCCCCNCCC(=O)O

InChI

InChI=1S/C11H23NO2/c1-2-3-4-5-6-7-9-12-10-8-11(13)14/h12H,2-10H2,1H3,(H,13,14)

InChIKey

CZOIUKWGJCDTGF-UHFFFAOYSA-N

Compound name

3-(octylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 50
Patents: 201.17288 Da
Monoisotopic Mass: 0.4
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]+	202.180156	151.5
[M+Na]+	224.162098	155.3
[M-H]-	200.165604	149.3
[M+NH4]+	219.206703	169.6
[M+K]+	240.136038	153.5
[M+H-H2O]+	184.170140	145.6
[M+HCOO]-	246.171081	172.8
[M+CH3COO]-	260.186731	188.4
[M+Na-2H]-	222.147546	154.2
[M]+	201.17233142	153.4
[M]-	201.17342858	153.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe