CID 3065682

108613-91-8

Structural Information

Molecular Formula

C₁₈H₂₂O₄

SMILES

CCCC12COC(OC1)(OC2)C3=CC=C(C=C3)C#CCOC

InChI

InChI=1S/C18H22O4/c1-3-10-17-12-20-18(21-13-17,22-14-17)16-8-6-15(7-9-16)5-4-11-19-2/h6-9H,3,10-14H2,1-2H3

InChIKey

VIISIOYUQNHWSX-UHFFFAOYSA-N

Compound name

1-[4-(3-methoxyprop-1-ynyl)phenyl]-4-propyl-2,6,7-trioxabicyclo[2.2.2]octane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 302.1518 Da
Monoisotopic Mass: 2.5
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]+	303.159076	165.0
[M+Na]+	325.141018	174.7
[M-H]-	301.144524	165.6
[M+NH4]+	320.185623	182.6
[M+K]+	341.114958	167.6
[M+H-H2O]+	285.149060	152.4
[M+HCOO]-	347.150001	170.0
[M+CH3COO]-	361.165651	173.8
[M+Na-2H]-	323.126466	176.6
[M]+	302.15125142	166.5
[M]-	302.15234858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe