CID 20846519

102504-54-1

Structural Information

Molecular Formula

C₁₁H₂₁NO₂

SMILES

CC1CCCCCN1CCC(=O)OC

InChI

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

InChIKey

MLUFYLXKVVKRGN-UHFFFAOYSA-N

Compound name

methyl 3-(2-methylazepan-1-yl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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]+	200.16451	141.0
[M+Na]+	222.14645	143.7
[M-H]-	198.14995	143.3
[M+NH4]+	217.19105	157.6
[M+K]+	238.12039	147.3
[M+H-H2O]+	182.15449	134.6
[M+HCOO]-	244.15543	158.4
[M+CH3COO]-	258.17108	187.1
[M+Na-2H]-	220.13190	143.4
[M]+	199.15668	136.7
[M]-	199.15778	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.