CID 108505

2-diethoxymethyl-1-phenylhept-1-ene

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

3
Annotation Hits: 0
References: 122
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]+	277.21620	170.7
[M+Na]+	299.19814	181.3
[M+NH4]+	294.24274	177.8
[M+K]+	315.17208	173.6
[M-H]-	275.20164	172.1
[M+Na-2H]-	297.18359	175.4
[M]+	276.20837	172.5
[M]-	276.20947	172.5

Literature stripe

literature stripe

Patent stripe

patents stripe