CID 165943400

Methyl 3-(azepan-3-yl)propanoate hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₉NO₂

SMILES

COC(=O)CCC1CCCCNC1

InChI

InChI=1S/C10H19NO2/c1-13-10(12)6-5-9-4-2-3-7-11-8-9/h9,11H,2-8H2,1H3

InChIKey

VLLNVZLHARKYMP-UHFFFAOYSA-N

Compound name

methyl 3-(azepan-3-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 185.14159 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]+	186.148866	138.4
[M+Na]+	208.130808	140.1
[M-H]-	184.134314	139.1
[M+NH4]+	203.175413	154.5
[M+K]+	224.104748	143.1
[M+H-H2O]+	168.138850	132.0
[M+HCOO]-	230.139791	154.6
[M+CH3COO]-	244.155441	180.7
[M+Na-2H]-	206.116256	141.3
[M]+	185.14104142	131.5
[M]-	185.14213858	131.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.