CID 44319400

714230-22-5

Structural Information

Molecular Formula

C₉H₁₉NO₂

SMILES

CC(C)C[C@@H](CC(=O)OC)CN

InChI

InChI=1S/C9H19NO2/c1-7(2)4-8(6-10)5-9(11)12-3/h7-8H,4-6,10H2,1-3H3/t8-/m0/s1

InChIKey

JDFPGFRTUSUWNI-QMMMGPOBSA-N

Compound name

methyl (3S)-3-(aminomethyl)-5-methylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 13
Patents: 173.14159 Da
Monoisotopic Mass: 1.1
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]+	174.14887	141.9
[M+Na]+	196.13081	149.4
[M+NH4]+	191.17541	148.3
[M+K]+	212.10475	145.7
[M-H]-	172.13431	140.5
[M+Na-2H]-	194.11626	143.3
[M]+	173.14104	142.1
[M]-	173.14214	142.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe