CID 5365910

Methyl geranate

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

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

InChI

InChI=1S/C11H18O2/c1-9(2)6-5-7-10(3)8-11(12)13-4/h6,8H,5,7H2,1-4H3/b10-8+

InChIKey

ACOBBFVLNKYODD-CSKARUKUSA-N

Compound name

methyl (2E)-3,7-dimethylocta-2,6-dienoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 5
References: 1680
Patents: 182.13068 Da
Monoisotopic Mass: 3.4
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]+	183.137956	144.1
[M+Na]+	205.119898	149.8
[M-H]-	181.123404	144.1
[M+NH4]+	200.164503	164.3
[M+K]+	221.093838	148.9
[M+H-H2O]+	165.127940	139.3
[M+HCOO]-	227.128881	164.5
[M+CH3COO]-	241.144531	184.0
[M+Na-2H]-	203.105346	145.0
[M]+	182.13013142	146.0
[M]-	182.13122858	146.0

Literature stripe

literature stripe

Patent stripe

patents stripe