CID 108505

Alpha-amylcinnamaldehyde diethyl acetal

Structural Information

Molecular Formula

C₁₈H₂₈O₂

SMILES

CCCCCC(=CC1=CC=CC=C1)C(OCC)OCC

InChI

InChI=1S/C18H28O2/c1-4-7-9-14-17(18(19-5-2)20-6-3)15-16-12-10-8-11-13-16/h8,10-13,15,18H,4-7,9,14H2,1-3H3

InChIKey

MPKOLWUWOADQCX-UHFFFAOYSA-N

Compound name

2-(diethoxymethyl)hept-1-enylbenzene

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 133
Patents: 276.20892 Da
Monoisotopic Mass: 5.6
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]+	277.216196	172.0
[M+Na]+	299.198138	175.4
[M-H]-	275.201644	174.1
[M+NH4]+	294.242743	188.0
[M+K]+	315.172078	172.6
[M+H-H2O]+	259.206180	164.6
[M+HCOO]-	321.207121	192.2
[M+CH3COO]-	335.222771	202.6
[M+Na-2H]-	297.183586	172.8
[M]+	276.20837142	176.0
[M]-	276.20946858	176.0

Literature stripe

literature stripe

Patent stripe

patents stripe