CID 22565017

Methylgeranate

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

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

InChI

InChI=1S/C11H18O2/c1-8(2)6-5-7-9(3)10(4)11(12)13/h6H,5,7H2,1-4H3,(H,12,13)/b10-9+

InChIKey

AZFOXTNJXWNTME-MDZDMXLPSA-N

Compound name

(2E)-2,3,7-trimethylocta-2,6-dienoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 684
Patents: 182.13068 Da
Monoisotopic Mass: 3.5
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]+	183.13796	144.7
[M+Na]+	205.11990	149.7
[M-H]-	181.12340	143.2
[M+NH4]+	200.16450	163.9
[M+K]+	221.09384	148.2
[M+H-H2O]+	165.12794	140.2
[M+HCOO]-	227.12888	162.5
[M+CH3COO]-	241.14453	183.0
[M+Na-2H]-	203.10535	143.7
[M]+	182.13013	144.0
[M]-	182.13123	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe