CID 197364

2-methyl-5-(3-phenylpropionyl)-1-benzoxolane

Structural Information

Molecular Formula

C₁₈H₁₈O₂

SMILES

CC1CC2=C(O1)C=CC(=C2)C(=O)CCC3=CC=CC=C3

InChI

InChI=1S/C18H18O2/c1-13-11-16-12-15(8-10-18(16)20-13)17(19)9-7-14-5-3-2-4-6-14/h2-6,8,10,12-13H,7,9,11H2,1H3

InChIKey

BIDJZAWEWJHSNW-UHFFFAOYSA-N

Compound name

1-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-3-phenylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 266.13068 Da
Monoisotopic Mass: 3.9
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]+	267.137956	162.3
[M+Na]+	289.119898	169.4
[M-H]-	265.123404	170.4
[M+NH4]+	284.164503	180.2
[M+K]+	305.093838	166.2
[M+H-H2O]+	249.127940	155.4
[M+HCOO]-	311.128881	183.2
[M+CH3COO]-	325.144531	174.7
[M+Na-2H]-	287.105346	165.7
[M]+	266.13013142	163.7
[M]-	266.13122858	163.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.