CID 5365819

Fema no. 4103

Structural Information

Molecular Formula

C₁₃H₂₂O₂

SMILES

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

InChI

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

InChIKey

AZPPBYINNXLPQZ-PKNBQFBNSA-N

Compound name

[(3E)-4,8-dimethylnona-3,7-dien-2-yl] acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 62
Patents: 210.16199 Da
Monoisotopic Mass: 3.9
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	153.2
[M+Na]+	233.15121	157.9
[M-H]-	209.15471	152.9
[M+NH4]+	228.19581	172.2
[M+K]+	249.12515	156.9
[M+H-H2O]+	193.15925	148.2
[M+HCOO]-	255.16019	172.0
[M+CH3COO]-	269.17584	190.9
[M+Na-2H]-	231.13666	151.8
[M]+	210.16144	155.2
[M]-	210.16254	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe