CID 105650

67801-43-8

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

CC1=CC=C(C=C1)OC(=O)CC(=O)C2=CC=CC=C2

InChI

InChI=1S/C16H14O3/c1-12-7-9-14(10-8-12)19-16(18)11-15(17)13-5-3-2-4-6-13/h2-10H,11H2,1H3

InChIKey

MWPINOUUZCUQDV-UHFFFAOYSA-N

Compound name

(4-methylphenyl) 3-oxo-3-phenylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 48
Patents: 254.0943 Da
Monoisotopic Mass: 3.5
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]+	255.10158	156.8
[M+Na]+	277.08352	163.4
[M-H]-	253.08702	163.5
[M+NH4]+	272.12812	173.3
[M+K]+	293.05746	160.6
[M+H-H2O]+	237.09156	149.2
[M+HCOO]-	299.09250	179.6
[M+CH3COO]-	313.10815	194.7
[M+Na-2H]-	275.06897	160.7
[M]+	254.09375	158.5
[M]-	254.09485	158.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe