CID 80389

6244-53-7

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

CCOC(=O)C(=O)C1=CC=C(C=C1)C2=CC=CC=C2

InChI

InChI=1S/C16H14O3/c1-2-19-16(18)15(17)14-10-8-13(9-11-14)12-6-4-3-5-7-12/h3-11H,2H2,1H3

InChIKey

JSNHSBCQHIQENB-UHFFFAOYSA-N

Compound name

ethyl 2-oxo-2-(4-phenylphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 254.0943 Da
Monoisotopic Mass: 3.6
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]+	255.101576	156.8
[M+Na]+	277.083518	163.4
[M-H]-	253.087024	163.5
[M+NH4]+	272.128123	173.3
[M+K]+	293.057458	160.6
[M+H-H2O]+	237.091560	149.2
[M+HCOO]-	299.092501	179.6
[M+CH3COO]-	313.108151	194.7
[M+Na-2H]-	275.068966	160.7
[M]+	254.09375142	158.5
[M]-	254.09484858	158.5

Literature stripe

literature stripe

Patent stripe

patents stripe