CID 170903

5,5-dimethoxypentanal

Structural Information

Molecular Formula

C₇H₁₄O₃

SMILES

COC(CCCC=O)OC

InChI

InChI=1S/C7H14O3/c1-9-7(10-2)5-3-4-6-8/h6-7H,3-5H2,1-2H3

InChIKey

USXHLNDEUDDSKZ-UHFFFAOYSA-N

Compound name

5,5-dimethoxypentanal

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 85
Patents: 146.0943 Da
Monoisotopic Mass: 0.2
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]+	147.10158	131.0
[M+Na]+	169.08352	137.9
[M-H]-	145.08702	131.2
[M+NH4]+	164.12812	152.5
[M+K]+	185.05746	138.7
[M+H-H2O]+	129.09156	126.2
[M+HCOO]-	191.09250	154.5
[M+CH3COO]-	205.10815	176.1
[M+Na-2H]-	167.06897	136.4
[M]+	146.09375	135.8
[M]-	146.09485	135.8

Literature stripe

literature stripe

Patent stripe

patents stripe