CID 71587638

211323-05-6

Structural Information

Molecular Formula

C₁₁H₁₈O₂

SMILES

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

InChI

InChI=1S/C11H18O2/c1-3-4-5-6-7-8-9-10-13-11(2)12/h4-5,7-8H,3,6,9-10H2,1-2H3/b5-4-,8-7+

InChIKey

CMNKZQXSZSHGNF-KXKKYDSASA-N

Compound name

[(3E,6Z)-nona-3,6-dienyl] acetate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 61
Patents: 182.13068 Da
Monoisotopic Mass: 2.8
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	144.0
[M+Na]+	205.119898	150.1
[M-H]-	181.123404	143.7
[M+NH4]+	200.164503	164.3
[M+K]+	221.093838	148.2
[M+H-H2O]+	165.127940	139.0
[M+HCOO]-	227.128881	166.4
[M+CH3COO]-	241.144531	182.4
[M+Na-2H]-	203.105346	147.3
[M]+	182.13013142	147.2
[M]-	182.13122858	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe