CID 12678469

3-nonanon-1-yl acetate

Structural Information

Molecular Formula

C₁₁H₂₀O₃

SMILES

CCCCCCC(=O)CCOC(=O)C

InChI

InChI=1S/C11H20O3/c1-3-4-5-6-7-11(13)8-9-14-10(2)12/h3-9H2,1-2H3

InChIKey

SIDKXKCKKVBGMY-UHFFFAOYSA-N

Compound name

3-oxononyl acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 28
Patents: 200.14125 Da
Monoisotopic Mass: 2.2
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]+	201.14853	148.6
[M+Na]+	223.13047	154.0
[M-H]-	199.13397	148.2
[M+NH4]+	218.17507	167.9
[M+K]+	239.10441	153.6
[M+H-H2O]+	183.13851	143.2
[M+HCOO]-	245.13945	170.0
[M+CH3COO]-	259.15510	187.4
[M+Na-2H]-	221.11592	150.6
[M]+	200.14070	153.4
[M]-	200.14180	153.4

Literature stripe

literature stripe

Patent stripe

patents stripe