CID 61404

Acetyl nonyryl

Structural Information

Molecular Formula

C₁₁H₂₀O₂

SMILES

CCCCCCCCC(=O)C(=O)C

InChI

InChI=1S/C11H20O2/c1-3-4-5-6-7-8-9-11(13)10(2)12/h3-9H2,1-2H3

InChIKey

RMMFUALOIIVORL-UHFFFAOYSA-N

Compound name

undecane-2,3-dione

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 161
Patents: 184.14633 Da
Monoisotopic Mass: 3.1
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]+	185.15361	145.4
[M+Na]+	207.13555	150.8
[M-H]-	183.13905	145.1
[M+NH4]+	202.18015	165.4
[M+K]+	223.10949	149.9
[M+H-H2O]+	167.14359	140.3
[M+HCOO]-	229.14453	166.5
[M+CH3COO]-	243.16018	186.1
[M+Na-2H]-	205.12100	147.4
[M]+	184.14578	148.9
[M]-	184.14688	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe