CID 161560

Hexadien-1-al diethyl acetal

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCOC(C=CC=CC)OCC

InChI

InChI=1S/C10H18O2/c1-4-7-8-9-10(11-5-2)12-6-3/h4,7-10H,5-6H2,1-3H3

InChIKey

PDAPABBBKRHCMD-UHFFFAOYSA-N

Compound name

1,1-diethoxyhexa-2,4-diene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 170.13068 Da
Monoisotopic Mass: 2.3
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]+	171.13796	140.9
[M+Na]+	193.11990	147.0
[M-H]-	169.12340	140.7
[M+NH4]+	188.16450	161.6
[M+K]+	209.09384	146.0
[M+H-H2O]+	153.12794	135.9
[M+HCOO]-	215.12888	163.4
[M+CH3COO]-	229.14453	180.9
[M+Na-2H]-	191.10535	144.7
[M]+	170.13013	144.5
[M]-	170.13123	144.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe