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: 9
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]+	185.153606	183.6
[M+Na]+	207.135548	186.1
[M-H]-	183.139054	183.9
[M+NH4]+	202.180153	184.2
[M+K]+	223.109488	183.9
[M+H-H2O]+	167.143590	175.5
[M+HCOO]-	229.144531	185.0
[M+CH3COO]-	243.160181	185.9
[M+Na-2H]-	205.120996	187.3
[M]+	184.14578142	184.5
[M]-	184.14687858	184.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe