CID 83226128

Tert-butyl2-aminooctanoatehydrochloride

Structural Information

Molecular Formula

C₁₂H₂₅NO₂

SMILES

CCCCCCC(C(=O)OC(C)(C)C)N

InChI

InChI=1S/C12H25NO2/c1-5-6-7-8-9-10(13)11(14)15-12(2,3)4/h10H,5-9,13H2,1-4H3

InChIKey

LVVFBIZISWDATP-UHFFFAOYSA-N

Compound name

tert-butyl 2-aminooctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 215.18852 Da
Monoisotopic Mass: 3.1
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]+	216.19580	156.3
[M+Na]+	238.17774	160.6
[M-H]-	214.18124	155.5
[M+NH4]+	233.22234	174.7
[M+K]+	254.15168	160.2
[M+H-H2O]+	198.18578	151.1
[M+HCOO]-	260.18672	175.7
[M+CH3COO]-	274.20237	193.1
[M+Na-2H]-	236.16319	157.5
[M]+	215.18797	158.3
[M]-	215.18907	158.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe