CID 11195878

12-(acetyloxy)dodecanal

Structural Information

Molecular Formula

C₁₄H₂₆O₃

SMILES

CC(=O)OCCCCCCCCCCCC=O

InChI

InChI=1S/C14H26O3/c1-14(16)17-13-11-9-7-5-3-2-4-6-8-10-12-15/h12H,2-11,13H2,1H3

InChIKey

BZJNASLNXHEOSW-UHFFFAOYSA-N

Compound name

12-oxododecyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 242.1882 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]+	243.195476	162.1
[M+Na]+	265.177418	166.4
[M-H]-	241.180924	161.0
[M+NH4]+	260.222023	179.7
[M+K]+	281.151358	164.7
[M+H-H2O]+	225.185460	156.0
[M+HCOO]-	287.186401	183.4
[M+CH3COO]-	301.202051	195.6
[M+Na-2H]-	263.162866	163.7
[M]+	242.18765142	168.7
[M]-	242.18874858	168.7

Literature stripe

literature stripe

Patent stripe

patents stripe