CID 3481897

144600-01-1

Structural Information

Molecular Formula

C₁₀H₁₉NO₂

SMILES

COC(=O)C(CC1CCCCC1)N

InChI

InChI=1S/C10H19NO2/c1-13-10(12)9(11)7-8-5-3-2-4-6-8/h8-9H,2-7,11H2,1H3

InChIKey

XPEUJVMSARYTLS-UHFFFAOYSA-N

Compound name

methyl 2-amino-3-cyclohexylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 587
Patents: 185.14159 Da
Monoisotopic Mass: 2.3
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]+	186.148866	144.6
[M+Na]+	208.130808	147.4
[M-H]-	184.134314	146.4
[M+NH4]+	203.175413	163.3
[M+K]+	224.104748	146.9
[M+H-H2O]+	168.138850	138.4
[M+HCOO]-	230.139791	163.5
[M+CH3COO]-	244.155441	183.9
[M+Na-2H]-	206.116256	145.9
[M]+	185.14104142	139.6
[M]-	185.14213858	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe