CID 14219893

77390-89-7

Structural Information

Molecular Formula

C₇H₁₅NO₂

SMILES

CCCCNCCC(=O)O

InChI

InChI=1S/C7H15NO2/c1-2-3-5-8-6-4-7(9)10/h8H,2-6H2,1H3,(H,9,10)

InChIKey

BTKUVAFAEJMOIG-UHFFFAOYSA-N

Compound name

3-(butylamino)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 102
Patents: 145.11028 Da
Monoisotopic Mass: -1.7
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]+	146.117556	133.3
[M+Na]+	168.099498	138.8
[M-H]-	144.103004	131.9
[M+NH4]+	163.144103	153.7
[M+K]+	184.073438	138.1
[M+H-H2O]+	128.107540	128.2
[M+HCOO]-	190.108481	155.9
[M+CH3COO]-	204.124131	176.2
[M+Na-2H]-	166.084946	138.1
[M]+	145.10973142	133.7
[M]-	145.11082858	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe