CID 89945321

Methyl cyclononanecarboxylate

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

COC(=O)C1CCCCCCCC1

InChI

InChI=1S/C11H20O2/c1-13-11(12)10-8-6-4-2-3-5-7-9-10/h10H,2-9H2,1H3

InChIKey

RBOXZYJJTXDHAU-UHFFFAOYSA-N

Compound name

methyl cyclononanecarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 184.14633 Da
Monoisotopic Mass: 3.8
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]+	185.15361	183.6
[M+Na]+	207.13555	186.1
[M-H]-	183.13905	183.9
[M+NH4]+	202.18015	184.2
[M+K]+	223.10949	183.9
[M+H-H2O]+	167.14359	175.5
[M+HCOO]-	229.14453	185.0
[M+CH3COO]-	243.16018	185.9
[M+Na-2H]-	205.12100	187.3
[M]+	184.14578	184.5
[M]-	184.14688	184.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe