CID 99011

Methyl 3-(azepan-1-yl)-2-methylpropanoate

Structural Information

Molecular Formula

C₁₁H₂₁NO₂

SMILES

CC(CN1CCCCCC1)C(=O)OC

InChI

InChI=1S/C11H21NO2/c1-10(11(13)14-2)9-12-7-5-3-4-6-8-12/h10H,3-9H2,1-2H3

InChIKey

RGTNCOFLOIQTDF-UHFFFAOYSA-N

Compound name

methyl 3-(azepan-1-yl)-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 199.15723 Da
Monoisotopic Mass: 1.9
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	141.2
[M+Na]+	222.146448	142.8
[M-H]-	198.149954	143.2
[M+NH4]+	217.191053	157.4
[M+K]+	238.120388	146.8
[M+H-H2O]+	182.154490	134.6
[M+HCOO]-	244.155431	157.6
[M+CH3COO]-	258.171081	186.9
[M+Na-2H]-	220.131896	143.1
[M]+	199.15668142	135.9
[M]-	199.15777858	135.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.