CID 53422473

Acetaldehyde hexyl isoamyl acetal

Structural Information

Molecular Formula

C₁₃H₂₈O₂

SMILES

CCCCCCOC(C)OCCC(C)C

InChI

InChI=1S/C13H28O2/c1-5-6-7-8-10-14-13(4)15-11-9-12(2)3/h12-13H,5-11H2,1-4H3

InChIKey

PUXHYFFHRDAFHP-UHFFFAOYSA-N

Compound name

1-[1-(3-methylbutoxy)ethoxy]hexane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 47
Patents: 216.20892 Da
Monoisotopic Mass: 4.5
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]+	217.216196	158.3
[M+Na]+	239.198138	162.2
[M-H]-	215.201644	157.5
[M+NH4]+	234.242743	177.1
[M+K]+	255.172078	162.0
[M+H-H2O]+	199.206180	152.6
[M+HCOO]-	261.207121	178.3
[M+CH3COO]-	275.222771	193.9
[M+Na-2H]-	237.183586	159.1
[M]+	216.20837142	163.9
[M]-	216.20946858	163.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe