CID 104512

Octyloxyacetaldehyde

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CCCCCCCCOCC=O

InChI

InChI=1S/C10H20O2/c1-2-3-4-5-6-7-9-12-10-8-11/h8H,2-7,9-10H2,1H3

InChIKey

IJPYVMFNQLITDN-UHFFFAOYSA-N

Compound name

2-octoxyacetaldehyde

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 39
Patents: 172.14633 Da
Monoisotopic Mass: 3.0
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]+	173.153606	141.6
[M+Na]+	195.135548	147.5
[M-H]-	171.139054	141.2
[M+NH4]+	190.180153	162.2
[M+K]+	211.109488	146.6
[M+H-H2O]+	155.143590	136.4
[M+HCOO]-	217.144531	164.8
[M+CH3COO]-	231.160181	182.4
[M+Na-2H]-	193.120996	146.6
[M]+	172.14578142	146.7
[M]-	172.14687858	146.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe