CID 3079638

126266-78-2

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

C1OC2=C(O1)C=C(C=C2)C(=O)CCC3=CC=CC=C3

InChI

InChI=1S/C16H14O3/c17-14(8-6-12-4-2-1-3-5-12)13-7-9-15-16(10-13)19-11-18-15/h1-5,7,9-10H,6,8,11H2

InChIKey

KWERTVJSMBTGIA-UHFFFAOYSA-N

Compound name

1-(1,3-benzodioxol-5-yl)-3-phenylpropan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 254.0943 Da
Monoisotopic Mass: 3.3
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]+	255.10158	156.3
[M+Na]+	277.08352	163.5
[M-H]-	253.08702	165.0
[M+NH4]+	272.12812	173.0
[M+K]+	293.05746	162.3
[M+H-H2O]+	237.09156	149.7
[M+HCOO]-	299.09250	177.2
[M+CH3COO]-	313.10815	169.2
[M+Na-2H]-	275.06897	162.3
[M]+	254.09375	158.8
[M]-	254.09485	158.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.