CID 12777410

29840-65-1

Structural Information

Molecular Formula

C₉H₁₉NO₂

SMILES

CCOC(=O)CCCCCCN

InChI

InChI=1S/C9H19NO2/c1-2-12-9(11)7-5-3-4-6-8-10/h2-8,10H2,1H3

InChIKey

VBPPJUXIEMSWDT-UHFFFAOYSA-N

Compound name

ethyl 7-aminoheptanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 198
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]+	174.148866	142.5
[M+Na]+	196.130808	147.7
[M-H]-	172.134314	141.7
[M+NH4]+	191.175413	162.3
[M+K]+	212.104748	147.0
[M+H-H2O]+	156.138850	136.9
[M+HCOO]-	218.139791	165.4
[M+CH3COO]-	232.155441	183.6
[M+Na-2H]-	194.116256	145.8
[M]+	173.14104142	144.5
[M]-	173.14213858	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe