CID 6434672

Einecs 263-336-9

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

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

InChI

InChI=1S/C13H22O2/c1-6-11(3)9-8-10-13(5,7-2)15-12(4)14/h7,9H,2,6,8,10H2,1,3-5H3/b11-9+

InChIKey

IVSZEHYDOLAREK-PKNBQFBNSA-N

Compound name

[(6E)-3,7-dimethylnona-1,6-dien-3-yl] acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 715
Patents: 210.16199 Da
Monoisotopic Mass: 3.7
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]+	211.16927	152.0
[M+Na]+	233.15121	157.5
[M-H]-	209.15471	151.7
[M+NH4]+	228.19581	171.1
[M+K]+	249.12515	155.9
[M+H-H2O]+	193.15925	147.4
[M+HCOO]-	255.16019	171.2
[M+CH3COO]-	269.17584	190.1
[M+Na-2H]-	231.13666	153.8
[M]+	210.16144	154.9
[M]-	210.16254	154.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe