CID 11106733

10-acetoxydecanal

Structural Information

Molecular Formula

C₁₂H₂₂O₃

SMILES

CC(=O)OCCCCCCCCCC=O

InChI

InChI=1S/C12H22O3/c1-12(14)15-11-9-7-5-3-2-4-6-8-10-13/h10H,2-9,11H2,1H3

InChIKey

JAPNOISVXDOAHT-UHFFFAOYSA-N

Compound name

10-oxodecyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 109
Patents: 214.15689 Da
Monoisotopic Mass: 2.7
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]+	215.164166	152.9
[M+Na]+	237.146108	158.0
[M-H]-	213.149614	152.2
[M+NH4]+	232.190713	171.6
[M+K]+	253.120048	156.9
[M+H-H2O]+	197.154150	147.2
[M+HCOO]-	259.155091	174.9
[M+CH3COO]-	273.170741	189.6
[M+Na-2H]-	235.131556	155.6
[M]+	214.15634142	158.7
[M]-	214.15743858	158.7

Literature stripe

literature stripe

Patent stripe

patents stripe