CID 81233

6763-93-5

Structural Information

Molecular Formula

C₁₁H₂₁NO₂

SMILES

CCOC(=O)CCN1CCCCCC1

InChI

InChI=1S/C11H21NO2/c1-2-14-11(13)7-10-12-8-5-3-4-6-9-12/h2-10H2,1H3

InChIKey

PMJXFMISXSNVBR-UHFFFAOYSA-N

Compound name

ethyl 3-(azepan-1-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 199.15723 Da
Monoisotopic Mass: 1.7
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]+	200.164506	141.8
[M+Na]+	222.146448	143.5
[M-H]-	198.149954	143.7
[M+NH4]+	217.191053	158.0
[M+K]+	238.120388	147.0
[M+H-H2O]+	182.154490	135.0
[M+HCOO]-	244.155431	159.1
[M+CH3COO]-	258.171081	186.1
[M+Na-2H]-	220.131896	144.7
[M]+	199.15668142	137.0
[M]-	199.15777858	137.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe