CID 14443308

3-oxo-tetradecanal

Structural Information

Molecular Formula

C₁₄H₂₆O₂

SMILES

CCCCCCCCCCCC(=O)CC=O

InChI

InChI=1S/C14H26O2/c1-2-3-4-5-6-7-8-9-10-11-14(16)12-13-15/h13H,2-12H2,1H3

InChIKey

XLYLQUQHYUOPIW-UHFFFAOYSA-N

Compound name

3-oxotetradecanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 818
Patents: 226.19328 Da
Monoisotopic Mass: 4.8
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]+	227.200556	159.0
[M+Na]+	249.182498	163.3
[M-H]-	225.186004	157.9
[M+NH4]+	244.227103	177.2
[M+K]+	265.156438	161.1
[M+H-H2O]+	209.190540	153.1
[M+HCOO]-	271.191481	180.0
[M+CH3COO]-	285.207131	194.3
[M+Na-2H]-	247.167946	160.6
[M]+	226.19273142	164.2
[M]-	226.19382858	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe