CID 42614420

152802-65-8

Structural Information

Molecular Formula

C₁₀H₂₁NO₂

SMILES

CCCCC(CC)(C(=O)OCC)N

InChI

InChI=1S/C10H21NO2/c1-4-7-8-10(11,5-2)9(12)13-6-3/h4-8,11H2,1-3H3

InChIKey

PUFPKUWTAGCFPT-UHFFFAOYSA-N

Compound name

ethyl 2-amino-2-ethylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 120
Patents: 187.15723 Da
Monoisotopic Mass: 2.1
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]+	188.16451	146.8
[M+Na]+	210.14645	152.1
[M-H]-	186.14995	146.2
[M+NH4]+	205.19105	166.3
[M+K]+	226.12039	151.6
[M+H-H2O]+	170.15449	141.8
[M+HCOO]-	232.15543	167.8
[M+CH3COO]-	246.17108	186.9
[M+Na-2H]-	208.13190	150.3
[M]+	187.15668	148.7
[M]-	187.15778	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe