CID 61290

Methyl citronellate

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CC(CCC=C(C)C)CC(=O)OC

InChI

InChI=1S/C11H20O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,10H,5,7-8H2,1-4H3

InChIKey

ZFLPOPCZMXGUOJ-UHFFFAOYSA-N

Compound name

methyl 3,7-dimethyloct-6-enoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 3
References: 173
Patents: 184.14633 Da
Monoisotopic Mass: 3.3
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	145.7
[M+Na]+	207.13555	154.4
[M+NH4]+	202.18015	152.2
[M+K]+	223.10949	149.6
[M-H]-	183.13905	144.0
[M+Na-2H]-	205.12100	147.3
[M]+	184.14578	146.1
[M]-	184.14688	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe